key stringlengths 21 26 | shard int32 0 11 | n_conformers int32 1 19 | offset int64 0 632k | mol_blocks listlengths 1 19 | torsion_deg listlengths 1 19 |
|---|---|---|---|---|---|
0-R0B1G4_26-R2B1G4_0_19 | 0 | 4 | 1,120 | [
"\n RDKit 3D\n\n 34 40 0 0 0 0 0 0 0 0999 V2000\n -0.7011 -0.7951 0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7612 -0.4091 0.3781 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8021 1.0308 0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1012 1.1680 -1.1523 C ... | [
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0-R0B1G4_27-R12B3G0_0_21 | 0 | 7 | 1,124 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n -2.1625 -0.0528 0.3058 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7025 -1.4341 -0.2128 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2712 -2.3795 0.7487 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5755 -1.8549 1.1283 C ... | [
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120.73721313476562,
139.4412841796875,
173.1997833251953,
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0-R0B1G4_27-R6B3G10_0_21 | 0 | 7 | 1,131 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 0.4961 0.3044 -2.1897 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5087 0.4808 -3.3402 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7874 0.1286 -4.5599 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6419 0.0392 -4.2656 C ... | [
107.91011047363281,
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0-R0B1G4_28-R12B4G0_0_22 | 0 | 12 | 1,138 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.9832 1.0189 -0.9379 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4827 0.7187 -0.6329 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2457 1.9590 -0.9247 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6766 3.0239 -0.5898 C ... | [
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0-R0B1G4_28-R17B3G0_0_25 | 0 | 6 | 1,150 | [
"\n RDKit 3D\n\n 33 37 0 0 0 0 0 0 0 0999 V2000\n -1.6113 -0.9160 -1.2750 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1262 -0.5667 -1.5874 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0123 -0.8489 -3.0233 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2134 -0.3167 -3.6028 C ... | [
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0-R0B1G4_28-R4B3G1_0_25 | 0 | 7 | 1,156 | [
"\n RDKit 3D\n\n 43 49 0 0 0 0 0 0 0 0999 V2000\n -0.2246 -1.7866 1.7866 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5810 -1.8522 1.0277 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9527 -3.2710 1.0441 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7923 -4.1116 1.3150 C ... | [
95.95552825927734,
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122.74417877197266
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0-R0B1G4_29-R13B7G3_0_24 | 0 | 8 | 1,163 | [
"\n RDKit 3D\n\n 34 38 0 0 0 0 0 0 0 0999 V2000\n 1.3726 0.3568 -1.1794 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0399 -0.3014 -1.6286 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4574 -1.4414 -2.4251 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7890 -1.2133 -2.9662 C ... | [
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85.86618041992188,
162.27308654785156
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0-R0B1G4_29-R3B3G0_0_19 | 0 | 2 | 1,171 | [
"\n RDKit 3D\n\n 32 37 0 0 0 0 0 0 0 0999 V2000\n -0.9025 1.1522 1.4120 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4155 0.9683 0.6235 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0135 2.2435 1.0428 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8560 2.3279 2.4943 C ... | [
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0-R0B1G4_3-R10B2G0_0_19 | 0 | 5 | 1,173 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 2.0918 -1.2057 -0.1573 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7326 -0.5936 0.3276 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0964 -1.7768 0.5842 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2329 -2.6998 -0.4828 C ... | [
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0-R0B1G4_3-R14B3G0_0_23 | 0 | 7 | 1,178 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 1.2958 -1.2520 -1.3768 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1713 -0.8056 -0.9727 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3468 -1.3874 0.3614 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3501 -2.6526 0.4130 C ... | [
164.1436309814453,
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38.84580612182617,
161.9713897705078,
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102.4181900024414,
133.76124572753906
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0-R0B1G4_3-R17B3G2_0_19 | 0 | 3 | 1,185 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.1411 -0.9613 -0.1420 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0141 -1.1567 0.8910 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6528 -2.3179 0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4003 -3.2616 -0.0439 C ... | [
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32.509098052978516,
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0-R0B1G4_30-R14B4G0_0_19 | 0 | 3 | 1,188 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n -1.0250 -2.0786 -1.7328 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4576 -1.6799 -1.4379 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8871 -2.4774 -0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3003 -3.7770 -0.5702 C ... | [
80.32376098632812,
20.46550178527832,
44.73178482055664
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0-R0B1G4_30-R15B3G2_0_19 | 0 | 2 | 1,191 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n -1.5125 -1.9528 0.4744 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3415 -1.1118 1.0386 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0691 -1.8662 2.2234 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0604 -3.2784 1.8765 C ... | [
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45.9069709777832
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0-R0B1G4_30-R17B4G0_0_24 | 0 | 8 | 1,193 | [
"\n RDKit 3D\n\n 33 37 0 0 0 0 0 0 0 0999 V2000\n -1.2011 0.7563 -0.3005 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2898 0.8572 -1.5479 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3113 2.1824 -1.4178 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7633 3.0623 -0.9978 C ... | [
5.665879726409912,
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0-R0B1G4_30-R6B4G10_0_19 | 0 | 4 | 1,201 | [
"\n RDKit 3D\n\n 47 53 0 0 0 0 0 0 0 0999 V2000\n 2.3453 -0.9463 -1.0969 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1453 -1.3278 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.8856 -2.4838 -0.3044 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8782 -3.3103 -0.9445 C ... | [
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0-R0B1G4_30-R7B3G14_0_19 | 0 | 3 | 1,205 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 2.9180 2.4955 -1.3386 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4716 2.4331 -1.4481 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.9979 3.1661 -0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9049 3.6639 0.5228 C ... | [
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0-R0B1G4_31-R0B4G6_0_21 | 0 | 7 | 1,208 | [
"\n RDKit 3D\n\n 39 46 0 0 0 0 0 0 0 0999 V2000\n 0.4755 -1.8229 1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6393 -0.9854 0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4728 -1.2757 -0.9483 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2812 -2.7141 -1.0461 C ... | [
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0-R0B1G4_31-R14B3G0_0_21 | 0 | 6 | 1,215 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.8076 1.3065 -0.7356 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3639 0.7518 -0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1518 1.3613 -2.1184 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9744 1.3082 -3.0318 C ... | [
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0-R0B1G4_31-R4B4G1_0_21 | 0 | 8 | 1,221 | [
"\n RDKit 3D\n\n 38 44 0 0 0 0 0 0 0 0999 V2000\n 0.4441 0.2765 -1.2457 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8215 -0.2423 -0.7562 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0609 -1.4985 -1.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5575 -1.2751 -2.7865 C ... | [
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0-R0B1G4_32-R17B4G0_0_19 | 0 | 3 | 1,229 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n 1.4732 -0.9911 1.1994 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2155 -0.6954 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2949 -1.7509 -0.6488 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6457 -2.9703 0.0548 C ... | [
45.3514518737793,
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0-R0B1G4_33-R15B2G2_0_19 | 0 | 6 | 1,232 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -0.7429 1.4411 1.0439 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1863 1.5281 -0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5425 2.5520 -0.9587 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1649 3.4972 -0.0349 C ... | [
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0-R0B1G4_33-R4B0G1_0_22 | 0 | 4 | 1,238 | [
"\n RDKit 3D\n\n 42 48 0 0 0 0 0 0 0 0999 V2000\n 0.0209 -1.0002 -1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4543 -0.7026 -0.5736 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2426 -0.7366 -1.8179 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4408 0.0698 -2.7370 C ... | [
56.62269592285156,
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0-R0B1G4_33-R7B2G14_0_19 | 0 | 1 | 1,242 | [
"\n RDKit 3D\n\n 54 60 0 0 0 0 0 0 0 0999 V2000\n 2.6095 -0.4708 0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1098 -0.4732 0.8359 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2438 -1.8226 1.3981 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5384 -2.6906 0.4538 C ... | [
-63.847442626953125
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0-R0B1G4_34-R12B2G0_0_20 | 0 | 10 | 1,243 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -2.0269 -0.5067 -0.5381 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7011 -0.2505 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8953 -0.7906 1.5656 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6371 -2.0172 1.3488 C ... | [
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0-R0B1G4_34-R3B1G0_0_23 | 0 | 6 | 1,253 | [
"\n RDKit 3D\n\n 35 40 0 0 0 0 0 0 0 0999 V2000\n 1.2654 -0.6925 -1.1247 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6403 -1.7272 -0.1152 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5783 -2.8560 -0.1206 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8549 -2.1607 -0.0109 C ... | [
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0-R0B1G4_34-R8B1G15_0_23 | 0 | 4 | 1,259 | [
"\n RDKit 3D\n\n 60 66 0 0 0 0 0 0 0 0999 V2000\n 2.7026 1.9011 0.6548 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.5215 1.0817 -0.3869 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6690 1.0330 -1.5605 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2704 2.4151 -1.7281 C ... | [
123.83878326416016,
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0-R0B1G4_34-R9B1G0_0_23 | 0 | 4 | 1,263 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -1.8593 0.5042 -0.8287 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5577 1.0649 -0.2093 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7601 2.5186 -0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1802 2.8029 -0.0809 C ... | [
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0-R0B1G4_35-R11B2G0_0_19 | 0 | 1 | 1,267 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n 0.8461 -1.5589 -1.2754 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4992 -1.1733 -0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0827 -2.4584 -0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0434 -3.4882 -0.2372 C ... | [
77.14753723144531
] |
0-R0B1G4_35-R18B1G0_0_19 | 0 | 4 | 1,268 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -1.5438 0.3077 -1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1842 -0.4537 -1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5891 -1.7126 -1.8268 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5997 -1.4380 -2.8385 C ... | [
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0-R0B1G4_35-R9B1G0_0_19 | 0 | 2 | 1,272 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.7634 -1.0756 0.3562 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2358 -0.9091 0.5564 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1446 -2.3195 0.6211 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5530 -3.0011 -0.4613 C ... | [
10.918611526489258,
26.261028289794922
] |
0-R0B1G4_36-R17B3G2_0_20 | 0 | 12 | 1,274 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.2995 -0.7352 1.5863 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1927 -0.7785 1.2206 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7617 -0.8328 2.5720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0739 0.1911 3.3459 C ... | [
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0-R0B1G4_36-R9B1G0_0_23 | 0 | 6 | 1,286 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -2.0521 0.2039 -0.7094 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7726 1.0932 -0.7610 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3359 0.8721 -2.1386 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5179 0.5802 -2.9601 C ... | [
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0-R0B1G4_36-R9B2G0_0_20 | 0 | 12 | 1,292 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -2.0391 -1.2624 0.0079 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6095 -0.9698 0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0679 -2.3062 0.7946 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4924 -3.0907 -0.3550 C ... | [
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0-R0B1G4_37-R10B3G0_0_20 | 0 | 12 | 1,304 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.8854 0.6308 -0.7004 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5929 0.6357 0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8331 1.5842 1.2341 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5622 2.6729 0.6119 C ... | [
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0-R0B1G4_37-R15B2G2_0_20 | 0 | 9 | 1,316 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -2.0708 0.2697 0.3814 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5380 0.1262 0.4376 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3118 -0.2706 1.8325 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2216 0.5187 2.6345 C ... | [
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28.44451141357422,
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106.15235900878906,
123.02174377441406,
136.01329040527344
] |
0-R0B1G4_38-R0B1G6_0_24 | 0 | 8 | 1,325 | [
"\n RDKit 3D\n\n 39 46 0 0 0 0 0 0 0 0999 V2000\n 0.3743 1.3852 1.6444 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8663 1.6470 2.0473 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8665 2.8699 2.8540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7262 3.6756 2.4541 C ... | [
-71.71762084960938,
-54.870323181152344,
-40.323448181152344,
-5.684934139251709,
11.79636287689209,
43.34247970581055,
-21.24114227294922,
-38.03028106689453
] |
0-R0B1G4_38-R0B2G6_0_24 | 0 | 10 | 1,333 | [
"\n RDKit 3D\n\n 39 46 0 0 0 0 0 0 0 0999 V2000\n 1.1800 0.4433 -0.1177 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6798 -0.3276 1.1100 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4865 0.6698 2.1604 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9375 1.9514 1.6460 C ... | [
-160.23440551757812,
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130.68655395507812,
152.17662048339844,
170.59603881835938,
-151.4937286376953,
-104.6778793334961,
-71.5836181640625,
-60.383426666259766,
-29.96321678161621
] |
0-R0B1G4_38-R11B1G0_0_24 | 0 | 10 | 1,343 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n 0.6439 -0.5264 -0.9224 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5618 -1.4733 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0962 -2.7492 -1.2965 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0434 -2.4988 -2.1844 C ... | [
57.847389221191406,
87.64624786376953,
136.29078674316406,
172.90115356445312,
-146.26187133789062,
-93.8818359375,
-81.84822845458984,
-51.47348403930664,
-12.72057056427002,
12.965662956237793
] |
0-R0B1G4_38-R12B2G0_0_24 | 0 | 15 | 1,353 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 2.1851 -0.5244 -1.0392 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7685 0.0525 -0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3135 0.3444 -2.2410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4777 0.3724 -3.1302 C ... | [
169.03482055664062,
-51.01505661010742,
-28.924427032470703,
17.24578094482422,
52.98118209838867,
60.89745330810547,
76.58496856689453,
97.30352783203125,
126.45928955078125,
156.22010803222656,
-175.92990112304688,
-156.1859588623047,
-140.2373046875,
-127.48319244384766,
162.994964599... |
0-R0B1G4_39-R14B4G0_0_20 | 0 | 13 | 1,368 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 0.6961 0.0773 0.7673 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2670 0.9860 -0.3980 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3957 1.8955 -0.4389 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8857 2.1531 0.9084 C ... | [
-108.27733612060547,
-89.50239562988281,
-58.43510437011719,
-35.18259048461914,
-1.1269011497497559,
18.29300880432129,
38.43144989013672,
68.21321868896484,
89.48118591308594,
114.38350677490234,
138.174560546875,
168.15443420410156,
-143.75840759277344
] |
0-R0B1G4_4-R15B0G2_0_22 | 0 | 7 | 1,381 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 1.6541 0.6035 0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3453 1.1794 0.0718 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7546 2.4512 -0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9574 2.9811 0.0983 C ... | [
111.2865982055664,
125.01808166503906,
157.33192443847656,
-157.3639373779297,
-105.14313507080078,
-80.6047592163086,
-54.83316421508789
] |
0-R0B1G4_4-R15B3G2_0_22 | 0 | 11 | 1,388 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 0.9795 -1.4746 -0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5334 -1.3071 -0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8949 -2.4784 0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0558 -3.5937 0.3956 C ... | [
-147.9841766357422,
105.82721710205078,
121.23238372802734,
148.82200622558594,
28.405941009521484,
-138.0570526123047,
-99.99237060546875,
-72.62916564941406,
-49.53779602050781,
-21.29834747314453,
22.94939422607422
] |
0-R0B1G4_4-R2B4G6_0_19 | 0 | 2 | 1,399 | [
"\n RDKit 3D\n\n 34 40 0 0 0 0 0 0 0 0999 V2000\n -0.7259 1.7862 1.3291 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4616 0.8317 1.0395 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2155 1.0528 2.2760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2602 2.4865 2.5233 C ... | [
14.630447387695312,
0.3819442093372345
] |
0-R0B1G4_4-R3B3G0_0_22 | 0 | 9 | 1,401 | [
"\n RDKit 3D\n\n 34 39 0 0 0 0 0 0 0 0999 V2000\n 0.6414 -0.5206 -1.5544 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7267 0.0674 -1.1446 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5874 -0.1143 -2.3135 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7484 0.0632 -3.4929 C ... | [
151.47213745117188,
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-53.084259033203125,
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65.53048706054688,
110.46368408203125,
151.33018493652344,
-175.29281616210938,
-129.48672485351562
] |
0-R0B1G4_4-R6B3G10_0_22 | 0 | 6 | 1,410 | [
"\n RDKit 3D\n\n 49 55 0 0 0 0 0 0 0 0999 V2000\n 1.8776 0.2941 -1.2211 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3270 0.1941 -0.6789 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0056 1.3908 -1.1714 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4934 1.5948 -2.5211 C ... | [
89.5309066772461,
104.38479614257812,
118.1897964477539,
148.0848846435547,
-171.83609008789062,
87.63743591308594
] |
0-R0B1G4_4-R8B1G15_0_19 | 0 | 4 | 1,416 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 2.0917 -0.4172 -0.6200 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6095 -0.5156 -0.4082 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0601 -0.6774 -1.7973 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1802 -1.6631 -2.4010 C ... | [
-166.67410278320312,
-149.4723358154297,
125.85648345947266,
107.95201873779297
] |
0-R0B1G4_4-R9B4G0_0_19 | 0 | 1 | 1,420 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -2.4335 -1.1651 0.4649 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9064 -1.0420 0.6274 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5998 -2.0308 1.6750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8197 -2.3156 2.4322 C ... | [
-122.49845886230469
] |
0-R0B1G4_6-R12B2G0_0_22 | 0 | 6 | 1,421 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n -1.4751 -0.6591 0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5833 -1.7076 -0.0868 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0770 -2.4351 0.9879 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8773 -2.5345 2.0803 C ... | [
112.90514373779297,
9.315805435180664,
88.2532958984375,
-89.43869018554688,
155.9571990966797,
-43.16439437866211
] |
0-R0B1G4_6-R14B2G0_0_19 | 0 | 3 | 1,427 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.4374 -1.6135 1.8563 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1194 -1.7420 1.7210 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4783 -3.0106 2.3758 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7254 -3.5680 2.9739 C ... | [
-177.05947875976562,
-152.9294891357422,
175.0596160888672
] |
0-R0B1G4_6-R14B2G0_0_22 | 0 | 5 | 1,430 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 1.1415 1.4061 0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2286 1.8015 -0.4994 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1051 3.2598 -0.6431 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8841 3.7809 0.3018 C ... | [
95.24638366699219,
145.28314208984375,
-176.75648498535156,
-101.16067504882812,
-99.93814849853516
] |
0-R0B1G4_6-R18B0G0_0_22 | 0 | 4 | 1,435 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n -1.9646 -0.9172 0.7975 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6047 -1.2129 0.1254 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6450 -2.6419 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0132 -3.1156 -0.2572 C ... | [
-136.06149291992188,
82.96441650390625,
38.821136474609375,
36.01485824584961
] |
0-R0B1G4_6-R8B1G15_0_19 | 0 | 1 | 1,439 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 2.1816 1.5841 -2.1840 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6676 1.3689 -1.8067 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.1718 2.7450 -1.7160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1085 3.5002 -1.0568 C ... | [
-64.89492797851562
] |
0-R0B1G4_6-R8B2G15_0_19 | 0 | 4 | 1,440 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 3.6321 1.2202 0.4126 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7844 0.2075 0.4991 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6562 -0.2345 1.8944 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4683 0.9708 2.6864 C ... | [
-179.5567626953125,
176.9219970703125,
74.35384368896484,
54.259552001953125
] |
0-R0B1G4_7-R0B0G4_0_22 | 0 | 7 | 1,444 | [
"\n RDKit 3D\n\n 42 49 0 0 0 0 0 0 0 0999 V2000\n 0.0927 -0.3177 -1.1719 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6304 -0.4892 -1.2239 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7686 -1.4545 -2.3083 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7404 -1.2106 -3.3064 C ... | [
100.22199249267578,
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17.247005462646484,
-72.25988006591797,
-22.017822265625,
-2.324221134185791,
-13.372509002685547
] |
0-R0B1G4_7-R0B1G4_0_19 | 0 | 5 | 1,451 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n -0.2113 -0.7402 -0.1022 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1253 -0.3403 -0.7830 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8468 -0.4172 -2.2248 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5696 -0.2129 -2.4320 C ... | [
-48.53036880493164,
-159.09674072265625,
-152.94146728515625,
-126.65131378173828,
-106.75018310546875
] |
0-R0B1G4_7-R12B0G0_0_22 | 0 | 13 | 1,456 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n 2.0911 -0.9837 0.2037 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5774 -0.7622 0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2938 -1.6514 1.5760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2125 -2.7652 1.5556 C ... | [
28.1379451751709,
-171.8204345703125,
-159.6144256591797,
126.37020874023438,
141.65972900390625,
168.43356323242188,
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-89.57637023925781,
-70.92457580566406,
-34.4827880859375,
-20.134029388427734,
11.103388786315918
] |
0-R0B1G4_7-R15B3G2_0_19 | 0 | 1 | 1,469 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -1.1636 -2.0129 -0.5608 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2650 -1.4541 -0.2852 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2300 -2.5058 -0.5925 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5294 -3.7400 -0.2931 C ... | [
-62.270809173583984
] |
0-R0B1G4_7-R16B1G0_0_19 | 0 | 6 | 1,470 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 2.4078 0.9961 -0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8511 0.7244 -0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2515 1.8842 0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0538 3.0131 -0.0341 C ... | [
-173.02435302734375,
-165.03370666503906,
-176.76287841796875,
-177.5578155517578,
179.0650634765625,
162.65972900390625
] |
0-R0B1G4_7-R7B0G14_0_22 | 0 | 6 | 1,476 | [
"\n RDKit 3D\n\n 57 63 0 0 0 0 0 0 0 0999 V2000\n 2.1875 -0.8656 2.3742 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0937 -0.4462 1.2040 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.1156 0.4137 1.8325 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9034 0.4899 3.2699 C ... | [
-35.65538024902344,
-134.7074432373047,
11.866292953491211,
54.063987731933594,
83.03237915039062,
-18.315187454223633
] |
0-R0B1G4_8-R14B2G0_0_19 | 0 | 1 | 1,482 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -1.3580 -2.0561 0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0145 -1.3898 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2168 -0.4404 1.4983 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0099 -1.2274 2.4456 C ... | [
-67.48859405517578
] |
0-R0B1G4_8-R1B2G1_0_19 | 0 | 2 | 1,483 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 0.5172 -0.4662 -0.5604 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2424 -1.4185 0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6858 -2.4162 -0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4944 -2.7269 -1.3872 C ... | [
-37.005706787109375,
-50.73392868041992
] |
0-R0B1G4_8-R5B0G8_0_23 | 0 | 5 | 1,485 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 0.8528 -1.9043 -0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8933 -0.9101 -0.8195 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7167 -0.9936 -2.2764 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3343 -1.3516 -2.5321 C ... | [
-90.4755630493164,
-67.53790283203125,
-32.10198974609375,
-4.559002876281738,
-135.5893096923828
] |
0-R0B1G4_8-R6B3G10_0_19 | 0 | 2 | 1,490 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 1.4259 0.1995 1.3229 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7565 0.4508 0.5921 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0458 1.8017 1.0899 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8191 1.7636 2.5272 C ... | [
166.45343017578125,
-73.9943618774414
] |
0-R0B1G4_8-R8B0G15_0_23 | 0 | 5 | 1,492 | [
"\n RDKit 3D\n\n 59 65 0 0 0 0 0 0 0 0999 V2000\n 4.2586 0.8211 -0.8465 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4129 -0.6610 -1.2130 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3964 -0.8167 -2.2281 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3244 0.4005 -3.0155 C ... | [
-10.251940727233887,
28.409666061401367,
-132.60400390625,
16.95294761657715,
-71.30680847167969
] |
0-R0B1G4_8-R9B2G0_0_19 | 0 | 1 | 1,497 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 2.0093 -1.0226 1.1732 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5232 -0.7496 0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2747 -1.3232 1.9215 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6461 -1.5638 3.0166 C ... | [
167.61871337890625
] |
0-R0B1G4_9-R13B0G3_0_24 | 0 | 12 | 1,498 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n 1.0867 -1.0384 0.5509 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4164 -1.8335 -0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2820 -2.8685 0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6172 -3.3415 1.2031 C ... | [
6.852533340454102,
157.15933227539062,
-178.14938354492188,
-143.5325164794922,
-120.32952117919922,
-109.77139282226562,
146.20391845703125,
-170.96148681640625,
-19.6561222076416,
15.155762672424316,
37.0933952331543,
-48.25924301147461
] |
0-R0B1G4_9-R17B3G0_0_19 | 0 | 4 | 1,510 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.3690 -1.2801 -1.3722 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1492 -0.5795 -0.7351 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1489 0.7752 -1.2970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8666 0.7663 -2.5685 C ... | [
-118.44058990478516,
148.2890167236328,
-150.55682373046875,
165.46163940429688
] |
0-R0B1G6_1-R13B2G3_0_19 | 0 | 3 | 1,514 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 0.7795 -0.6188 0.8008 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6566 -0.2664 1.2783 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8738 -1.1675 2.4089 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3983 -1.1293 3.1279 C ... | [
77.03305053710938,
57.5485725402832,
69.30438995361328
] |
0-R0B1G6_1-R1B1G1_0_19 | 0 | 1 | 1,517 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 0.8865 0.6765 -0.5043 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4161 0.0861 -1.1108 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6948 1.0914 -2.1412 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4543 2.4027 -1.5715 C ... | [
-128.2623291015625
] |
0-R0B1G6_1-R4B1G1_0_19 | 0 | 3 | 1,518 | [
"\n RDKit 3D\n\n 37 43 0 0 0 0 0 0 0 0999 V2000\n -0.6472 0.9701 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1131 0.4785 1.7970 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9975 -0.6094 2.7656 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8499 -0.3129 3.5956 C ... | [
-36.998741149902344,
-142.35484313964844,
-49.328887939453125
] |
0-R0B1G6_1-R9B3G0_0_19 | 0 | 4 | 1,521 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.1521 1.3169 0.0499 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1876 -0.0748 -0.6330 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9244 0.2069 -1.8643 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4806 1.4876 -2.3777 C ... | [
-43.49760055541992,
-23.804059982299805,
-64.7050552368164,
-53.64594650268555
] |
0-R0B1G6_11-R1B3G1_0_19 | 0 | 1 | 1,525 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 0.3850 -1.1559 -1.3584 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0436 -1.4874 -0.8645 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7405 -2.3906 0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4146 -3.2004 -0.0853 C ... | [
-105.64329528808594
] |
0-R0B1G6_12-R17B1G2_0_19 | 0 | 3 | 1,526 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.0328 1.3520 -0.1731 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0775 0.5805 0.7769 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1750 1.5393 1.8423 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0952 2.1627 2.1349 C ... | [
131.493408203125,
-103.93290710449219,
-138.46360778808594
] |
0-R0B1G6_14-R13B0G3_0_25 | 0 | 7 | 1,529 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n 0.9864 -0.7259 1.4095 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5579 -0.8794 1.2929 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7825 -2.3102 1.1158 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3511 -3.0421 1.6576 C ... | [
-30.72125244140625,
108.65615844726562,
135.14710998535156,
177.63539123535156,
-159.43605041503906,
-129.47500610351562,
-101.59073638916016
] |
0-R0B1G6_14-R17B0G0_0_25 | 0 | 5 | 1,536 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 0.9745 -1.3237 -0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2112 -0.5846 -1.2156 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8015 -1.6867 -1.9845 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2656 -2.4977 -2.5427 C ... | [
-97.91142272949219,
-178.6390380859375,
-30.128929138183594,
128.4368133544922,
-179.87144470214844
] |
0-R0B1G6_14-R2B2G4_0_25 | 0 | 5 | 1,541 | [
"\n RDKit 3D\n\n 38 44 0 0 0 0 0 0 0 0999 V2000\n -0.2418 -0.4199 -1.6492 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3784 0.6128 -1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8761 0.6816 -2.8642 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7285 0.7126 -3.7619 C ... | [
105.11311340332031,
29.318363189697266,
76.48445892333984,
64.17115783691406,
77.56742095947266
] |
0-R0B1G6_15-R13B1G3_0_19 | 0 | 2 | 1,546 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.2051 -0.6681 -0.4587 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0139 -0.6686 0.5438 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0762 -2.0794 0.9474 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8454 -2.9140 0.1925 C ... | [
100.6199722290039,
76.32667541503906
] |
0-R0B1G6_15-R2B0G4_0_22 | 0 | 7 | 1,548 | [
"\n RDKit 3D\n\n 38 44 0 0 0 0 0 0 0 0999 V2000\n 0.1698 -1.7298 -0.3401 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1537 -1.0186 -0.7494 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0428 -2.1309 -1.1432 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2029 -3.1949 -1.6660 C ... | [
32.56217956542969,
42.5461311340332,
51.86587905883789,
-52.5027961730957,
98.675537109375,
139.8273468017578,
176.69317626953125
] |
0-R0B1G6_15-R6B3G10_0_19 | 0 | 3 | 1,555 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 2.1427 -1.8464 -1.2737 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6847 -1.9143 -1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2614 -1.9371 -2.3677 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2986 -2.5630 -3.2455 C ... | [
-80.25709533691406,
-68.33575439453125,
9.90863037109375
] |
0-R0B1G6_16-R16B3G0_0_21 | 0 | 11 | 1,558 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n -1.9587 -1.1501 -0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5970 0.3464 -0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1537 0.9661 -1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9737 0.0834 -2.4942 C ... | [
114.02741241455078,
154.8494873046875,
177.7972412109375,
-164.29269409179688,
-147.8157196044922,
-85.61971282958984,
-56.35496520996094,
-14.321479797363281,
12.079554557800293,
44.9068489074707,
62.4430046081543
] |
0-R0B1G6_16-R3B0G0_0_21 | 0 | 7 | 1,569 | [
"\n RDKit 3D\n\n 30 35 0 0 0 0 0 0 0 0999 V2000\n -0.0642 -1.0492 1.7516 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6249 0.3876 1.4208 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8482 1.0270 2.7291 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0040 0.3273 3.6781 C ... | [
-132.03411865234375,
-112.49898529052734,
-79.07765197753906,
-44.59672927856445,
166.81439208984375,
-172.515380859375,
-149.5789031982422
] |
0-R0B1G6_16-R9B3G0_0_21 | 0 | 10 | 1,576 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.6025 -0.0412 -1.1362 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6147 1.1497 -0.9155 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4053 2.0475 -0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7481 2.0380 -0.6304 C ... | [
127.89247131347656,
154.17822265625,
-179.45977783203125,
-147.28880310058594,
-116.54716491699219,
-74.5353012084961,
-56.16294479370117,
-37.21365737915039,
48.93397521972656,
64.30560302734375
] |
0-R0B1G6_17-R14B3G0_0_19 | 0 | 6 | 1,586 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 0.3455 -0.0171 -0.7099 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6456 0.1982 0.4867 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2304 1.4873 1.0327 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2640 2.3214 -0.0599 C ... | [
50.303489685058594,
57.40496826171875,
62.314937591552734,
58.577850341796875,
50.06338119506836,
46.30147933959961
] |
0-R0B1G6_17-R3B0G0_0_25 | 0 | 4 | 1,592 | [
"\n RDKit 3D\n\n 34 39 0 0 0 0 0 0 0 0999 V2000\n -0.8898 -0.9836 0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2098 -0.3338 1.1079 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6462 -1.4789 1.9273 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4584 -2.4029 2.0635 C ... | [
-148.75526428222656,
161.399169921875,
175.37001037597656,
-171.07028198242188
] |
0-R0B1G6_17-R3B2G0_0_19 | 0 | 2 | 1,596 | [
"\n RDKit 3D\n\n 30 35 0 0 0 0 0 0 0 0999 V2000\n 0.0897 -1.7099 -0.6977 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2339 -2.0326 0.0964 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6980 -2.5230 1.3714 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3911 -3.4080 1.0130 C ... | [
88.45246124267578,
95.74457550048828
] |
0-R0B1G6_17-R6B0G10_0_25 | 0 | 6 | 1,598 | [
"\n RDKit 3D\n\n 49 55 0 0 0 0 0 0 0 0999 V2000\n 1.8992 1.0315 1.0015 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3822 0.5941 1.1157 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0524 1.9015 0.9860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3782 2.5133 -0.1611 C ... | [
175.34202575683594,
175.85250854492188,
-168.10296630859375,
-35.986392974853516,
-49.0461311340332,
-85.23023986816406
] |
0-R0B1G6_18-R0B3G4_0_19 | 0 | 3 | 1,604 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n -1.5649 -0.7156 1.7100 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4984 -1.1248 0.4792 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8726 -2.5126 0.7648 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7595 -3.1001 1.4774 C ... | [
-113.15271759033203,
-103.96095275878906,
-115.53345489501953
] |
0-R0B1G6_18-R2B0G6_0_22 | 0 | 5 | 1,607 | [
"\n RDKit 3D\n\n 38 44 0 0 0 0 0 0 0 0999 V2000\n 0.8771 0.3181 1.9722 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2458 1.1573 1.2864 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9120 1.8619 2.3813 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7723 1.1465 3.6298 C ... | [
-167.762451171875,
-141.05975341796875,
-126.64125061035156,
148.30946350097656,
122.41334533691406
] |
0-R0B1G6_19-R6B1G10_0_19 | 0 | 3 | 1,612 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 1.2932 1.4886 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7599 1.7370 -0.9350 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2085 2.8460 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6205 2.5941 1.2224 C ... | [
-156.78968811035156,
159.7294158935547,
168.8237762451172
] |
0-R0B1G6_19-R8B1G15_0_19 | 0 | 5 | 1,615 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 2.5218 0.4156 -0.8286 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8918 0.3017 -1.5281 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7953 -1.0496 -2.1140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2867 -1.8706 -1.0253 C ... | [
-130.22018432617188,
-11.143814086914062,
-107.39413452148438,
-35.672325134277344,
-36.64344787597656
] |
0-R0B1G6_2-R10B0G0_0_25 | 0 | 6 | 1,620 | [
"\n RDKit 3D\n\n 34 38 0 0 0 0 0 0 0 0999 V2000\n -0.8130 0.9859 0.0421 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5127 0.7693 -0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8952 2.1493 -1.0117 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2872 2.8905 -1.4097 C ... | [
-175.9678192138672,
-150.9096221923828,
-118.29853820800781,
162.81619262695312,
-167.75726318359375,
-147.03138732910156
] |
0-R0B1G6_2-R10B2G0_0_22 | 0 | 7 | 1,626 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n 0.9131 1.1947 0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3608 1.1599 -0.6431 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6083 2.5873 -0.7919 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7014 3.2235 -0.9425 C ... | [
-158.54737854003906,
34.92005157470703,
64.17759704589844,
102.19680786132812,
119.00379180908203,
139.9191436767578,
163.5508575439453
] |
0-R0B1G6_2-R17B3G2_0_19 | 0 | 3 | 1,633 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 0.3795 0.5446 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0277 -0.6747 0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6414 -0.3370 1.6279 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4352 1.0991 1.8119 C ... | [
-137.97128295898438,
-147.60557556152344,
178.8833770751953
] |
0-R0B1G6_2-R18B3G0_0_19 | 0 | 4 | 1,636 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 1.3186 -1.1327 -1.4697 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2495 -1.1591 -1.4778 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6101 -0.6593 -2.7999 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4228 -1.1023 -3.7079 C ... | [
18.753681182861328,
49.67054748535156,
55.61787033081055,
6.112103462219238
] |
0-R0B1G6_2-R2B2G6_0_22 | 0 | 7 | 1,640 | [
"\n RDKit 3D\n\n 38 44 0 0 0 0 0 0 0 0999 V2000\n 0.0995 -0.5907 0.2739 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3147 -1.1417 0.0256 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2767 -2.3529 0.8457 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0414 -2.9620 0.6889 C ... | [
121.6334457397461,
138.4747772216797,
167.9499969482422,
-158.90753173828125,
-113.21746063232422,
170.0264129638672,
137.59683227539062
] |
0-R0B1G6_2-R3B1G0_0_25 | 0 | 5 | 1,647 | [
"\n RDKit 3D\n\n 38 43 0 0 0 0 0 0 0 0999 V2000\n -0.4031 -0.6486 -1.2788 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3028 -0.6638 0.1092 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1595 -1.8491 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5171 -2.8933 -0.6738 C ... | [
-0.8929898142814636,
60.01608657836914,
47.01111602783203,
67.85059356689453,
96.14358520507812
] |
0-R0B1G6_2-R7B0G14_0_22 | 0 | 6 | 1,652 | [
"\n RDKit 3D\n\n 57 63 0 0 0 0 0 0 0 0999 V2000\n 2.6290 -0.0303 1.3079 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0535 1.2720 0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7219 2.3859 1.4335 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5430 1.9846 2.1684 C ... | [
77.22259521484375,
41.691856384277344,
-31.040815353393555,
23.665653228759766,
47.75749969482422,
67.95964813232422
] |
0-R0B1G6_2-R8B2G15_0_19 | 0 | 5 | 1,658 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 3.3359 -1.5763 0.5367 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6591 -0.8132 0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2637 -1.6653 -0.8547 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0413 -3.0262 -0.4030 C ... | [
115.11811828613281,
-138.70733642578125,
137.3290557861328,
144.4350128173828,
148.26951599121094
] |
0-R0B1G6_2-R9B0G0_0_22 | 0 | 6 | 1,663 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -1.1966 -0.1156 0.7984 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2186 -0.9559 -0.0737 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1084 -2.2070 0.6926 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4735 -2.5236 1.0483 C ... | [
-103.52842712402344,
-78.88646697998047,
-58.69401550292969,
-40.09763717651367,
-156.52777099609375,
-8.704463958740234
] |
0-R0B1G6_20-R0B2G6_0_19 | 0 | 4 | 1,669 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n -0.8546 -3.0654 -0.6076 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3188 -2.5350 -0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0178 -2.9718 -1.6323 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4100 -4.2176 -2.0450 C ... | [
12.25599193572998,
38.95860290527344,
47.57759094238281,
0.6069172024726868
] |
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