key stringlengths 17 250 | mol_id stringlengths 7 13 | en_id stringclasses 5
values | n_conformers int64 1 20 | offset int64 0 52.4k | mol_blocks listlengths 1 20 |
|---|---|---|---|---|---|
CHEMBL1009::en0_A1:R | CHEMBL1009 | 0 | 1 | 0 | [
"\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -3.6524 -0.7408 0.5985 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1969 -0.9312 0.2257 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2773 0.0721 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2369 0.0727 0.7191 C ... |
CHEMBL1009::en1_A1:S | CHEMBL1009 | 1 | 2 | 1 | [
"\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -1.9324 -1.0539 -1.8956 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3247 -0.8740 -0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4576 -1.2687 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0077 -0.7320 0.7550 C ... |
CHEMBL1059::en0_A4:S | CHEMBL1059 | 0 | 2 | 3 | [
"\n RDKit 3D\n\n 28 27 0 0 0 0 0 0 0 0999 V2000\n -2.7264 -1.2767 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1325 -0.0441 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3938 1.0067 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5426 0.1787 0.9955 C ... |
CHEMBL100259::en3_A5:S;A7:S;A10:R;A12:S | CHEMBL100259 | 3 | 1 | 5 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n -5.2772 -0.7970 0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0881 -0.5600 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6635 1.0494 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3034 1.3409 0.2280 C ... |
CHEMBL1002::en0_A6:R | CHEMBL1002 | 0 | 1 | 6 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -3.8905 1.1160 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4384 -0.1195 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8157 -1.1496 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5965 -0.3436 0.8136 C ... |
CHEMBL10188::en0_A2:S | CHEMBL10188 | 0 | 2 | 7 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.7616 -1.9728 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7304 -2.2253 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0189 -0.8103 -0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5125 -0.8531 0.0453 N ... |
CHEMBL1002::en1_A6:S | CHEMBL1002 | 1 | 2 | 9 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -3.8863 0.4600 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2826 -0.7979 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2437 -1.7504 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0589 -0.0053 -1.2948 C ... |
CHEMBL10188::en1_A2:R | CHEMBL10188 | 1 | 2 | 11 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.6438 -1.9393 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4053 -2.1781 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7062 -0.6119 -0.9107 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4504 -0.7707 -0.3696 N ... |
CHEMBL1059::en1_A4:R | CHEMBL1059 | 1 | 2 | 13 | [
"\n RDKit 3D\n\n 28 27 0 0 0 0 0 0 0 0999 V2000\n -2.1107 -0.3727 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9195 -0.4715 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1617 0.3739 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5959 0.5433 0.6234 C ... |
CHEMBL100::en0_A12:S;A19:S | CHEMBL100 | 0 | 1 | 15 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -3.1808 -1.9378 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7329 -1.5200 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9586 -2.2787 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8965 -0.1347 -0.8026 O ... |
CHEMBL1027::en0_A14:S | CHEMBL1027 | 0 | 4 | 16 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -3.2935 -2.4115 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0619 -1.3865 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4248 -1.1894 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9354 -0.0204 1.4466 C ... |
CHEMBL1027::en1_A14:R | CHEMBL1027 | 1 | 4 | 20 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -4.2191 0.2646 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2681 -1.1240 2.1593 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3866 -1.7040 3.3049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4528 -2.7975 3.3463 C ... |
CHEMBL105318::en4_A4:S;A6:S;A8:R | CHEMBL105318 | 4 | 1 | 24 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.2050 0.0420 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0406 -0.0711 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8573 -0.1133 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7972 -0.1167 -0.0008 N ... |
CHEMBL100::en1_A12:R;A19:S | CHEMBL100 | 1 | 1 | 25 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -3.2393 -1.9199 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2668 -1.3243 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4397 -1.6435 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6177 0.2113 0.2711 O ... |
CHEMBL105318::en2_A4:S;A6:R;A8:S | CHEMBL105318 | 2 | 1 | 26 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -3.3882 -1.4298 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7009 -0.5438 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3907 -0.0262 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7905 0.9358 0.5243 N ... |
CHEMBL105318::en1_A4:R;A6:S;A8:S | CHEMBL105318 | 1 | 1 | 27 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -3.8736 -1.1054 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9965 -0.3524 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6527 -0.0521 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8754 0.7813 0.4176 N ... |
CHEMBL1013::en3_A1:R;A5:R;A17:R | CHEMBL1013 | 3 | 3 | 28 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.8631 1.3156 -2.3580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8699 0.2074 -1.5732 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4478 1.0373 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0250 2.0323 -1.9347 O ... |
CHEMBL1029::en3_A6:R;A8:R;A10:R;A12:S | CHEMBL1029 | 3 | 1 | 31 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 3.3607 0.1754 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5890 -1.2319 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1957 -1.0478 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2389 -0.0103 -1.3450 C ... |
CHEMBL100259::en4_A5:R;A7:R;A10:S;A12:S | CHEMBL100259 | 4 | 1 | 32 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.9306 -0.2136 1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8863 -0.2827 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6937 -0.2454 1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5835 -0.0970 1.3610 C ... |
CHEMBL100::en2_A12:S;A19:R | CHEMBL100 | 2 | 1 | 33 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -0.9285 -2.2182 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1951 -2.2091 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7040 -3.2904 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1320 -1.1021 0.4843 O ... |
CHEMBL100::en3_A12:R;A19:R | CHEMBL100 | 3 | 1 | 34 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -2.3645 -1.8951 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9267 -1.8637 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5789 -2.6870 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2954 -0.4311 0.6035 O ... |
CHEMBL105318::en3_A4:R;A6:R;A8:S | CHEMBL105318 | 3 | 1 | 35 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -3.4645 2.0570 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7626 0.5015 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5195 0.5043 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8651 -0.7713 0.8450 N ... |
CHEMBL1029::en0_A6:S;A8:S;A10:R;A12:S | CHEMBL1029 | 0 | 1 | 36 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 4.4491 -1.0068 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3783 -0.3109 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0793 -0.5657 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0155 0.3064 -0.2266 C ... |
CHEMBL1029::en2_A6:S;A8:R;A10:R;A12:S | CHEMBL1029 | 2 | 1 | 37 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 3.5705 0.8557 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6759 0.0858 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1530 -1.0659 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1818 -0.9969 -0.8120 C ... |
CHEMBL1029::en1_A6:R;A8:S;A10:R;A12:S | CHEMBL1029 | 1 | 1 | 38 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n -4.1676 -1.2997 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7818 -0.2291 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3624 -0.0178 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1586 0.0714 -0.2698 C ... |
CHEMBL105318::en0_A4:S;A6:S;A8:S | CHEMBL105318 | 0 | 1 | 39 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.2154 -0.8420 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9776 -0.3743 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8550 -0.8482 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7141 -0.3102 0.5702 N ... |
CHEMBL100259::en1_A5:S;A7:R;A10:R;A12:S | CHEMBL100259 | 1 | 1 | 40 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 5.0231 0.2788 -0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9755 -0.1448 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5642 -0.4854 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3428 -0.7313 1.2195 C ... |
CHEMBL1013::en1_A1:R;A5:S;A17:R | CHEMBL1013 | 1 | 3 | 41 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.2338 2.3741 -1.9247 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4098 1.7194 -0.7876 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9716 1.8922 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7293 2.1454 -2.4225 O ... |
CHEMBL100259::en2_A5:R;A7:S;A10:R;A12:S | CHEMBL100259 | 2 | 1 | 44 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n -5.1542 1.3046 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9274 0.8000 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7120 1.3342 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4196 0.8775 -0.6073 C ... |
CHEMBL1013::en0_A1:S;A5:S;A17:R | CHEMBL1013 | 0 | 2 | 45 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.6515 -1.2826 -1.8338 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6346 -1.3002 -0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3831 -0.6028 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3898 -0.5715 -2.7556 O ... |
CHEMBL1029::en4_A6:S;A8:S;A10:S;A12:S | CHEMBL1029 | 4 | 1 | 47 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n -4.5367 -0.7908 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9847 -1.2254 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4397 0.0248 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8753 -0.2188 -1.2510 C ... |
CHEMBL1013::en2_A1:S;A5:R;A17:R | CHEMBL1013 | 2 | 3 | 48 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.5634 1.5935 -2.5326 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7385 1.2027 -1.1909 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2355 1.2614 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7368 0.8491 -2.5738 O ... |
CHEMBL100259::en0_A5:R;A7:R;A10:R;A12:S | CHEMBL100259 | 0 | 1 | 51 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.5070 1.3848 1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6122 0.7111 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5756 0.1366 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4773 -0.3375 -0.9762 C ... |
CHEMBL105::en0_A2:S;A3:S;A21:R;A23:R | CHEMBL105 | 0 | 1 | 52 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -3.6121 -0.3040 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1469 -0.4114 -1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1979 -0.6865 -0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4635 0.3909 0.8066 C ... |
CHEMBL1013::en4_A1:S;A5:S;A17:S | CHEMBL1013 | 4 | 4 | 53 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 2.9125 -0.6084 -2.6017 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8128 -1.4061 -1.1841 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4009 -1.7316 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1984 -2.9382 -1.0672 O ... |
CHEMBL107::en1_A22:S | CHEMBL107 | 1 | 1 | 57 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -5.4628 -2.4549 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9396 -1.3927 0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6109 -0.8348 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6325 -1.5577 1.0003 C ... |
CHEMBL107::en0_A22:R | CHEMBL107 | 0 | 1 | 58 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 5.5600 -0.7674 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9431 0.0797 -0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6093 0.2506 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9478 -0.7542 -1.2352 C ... |
CHEMBL1069::en0_A25:S | CHEMBL1069 | 0 | 3 | 59 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 3.4331 5.6972 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6566 3.9827 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8578 3.5561 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1371 2.0059 0.5023 C ... |
CHEMBL1062::en2_A3:S;A7:S;A8:R;A17:R;A19:R;A22:S | CHEMBL1062 | 2 | 1 | 62 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.0187 -0.6354 2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2408 0.1448 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5736 1.1773 2.3486 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4099 0.2523 0.2486 C ... |
CHEMBL1076903::en0_A10:S;A14:R | CHEMBL1076903 | 0 | 1 | 63 | [
"\n RDKit 3D\n\n 29 32 0 0 0 0 0 0 0 0999 V2000\n 4.2581 0.0322 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0504 -1.3176 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8673 -1.5843 -1.3040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9778 -0.9703 -0.6416 C ... |
CHEMBL1069::en1_A25:R | CHEMBL1069 | 1 | 4 | 64 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -3.5425 2.7766 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8152 2.7914 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7354 1.9467 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0589 0.4978 -0.1747 C ... |
CHEMBL103::en4_A3:R;A6:R;A7:R;A16:R;A18:R;A21:S | CHEMBL103 | 4 | 1 | 68 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.5939 -1.2336 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9380 -0.1191 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9435 0.7833 2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3841 0.4726 0.3263 C ... |
CHEMBL1050::en3_A9:S;A10:R;A13:S;A23:R;A26:S | CHEMBL1050 | 3 | 5 | 69 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.2890 -1.8456 -0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0895 -0.9086 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0252 0.2674 -0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8950 -0.2009 1.4931 C ... |
CHEMBL106687::en1_A19:S | CHEMBL106687 | 1 | 8 | 74 | [
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 11.3873 -1.5752 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1544 -1.3855 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0689 -1.0077 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8638 -0.5036 -0.5007 C ... |
CHEMBL103::en0_A3:R;A6:R;A7:S;A16:R;A18:R;A21:S | CHEMBL103 | 0 | 1 | 82 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.3135 1.8662 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4156 1.3061 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8229 2.3598 0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3090 0.0090 0.4099 C ... |
CHEMBL103::en1_A3:S;A6:R;A7:S;A16:R;A18:R;A21:S | CHEMBL103 | 1 | 1 | 83 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -5.0934 1.6213 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4384 0.0551 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1128 -0.6973 0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8150 0.1781 0.9370 C ... |
CHEMBL1077896::en1_A8:S | CHEMBL1077896 | 1 | 2 | 84 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -3.4334 -2.6626 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1083 -1.6835 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3372 -0.3382 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9359 0.8259 -0.8812 N ... |
CHEMBL1042::en4_A4:S;A14:R;A16:R;A17:R;A27:R | CHEMBL1042 | 4 | 3 | 86 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n 4.5821 3.9108 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2373 2.5227 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7413 2.6519 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2524 1.2135 1.8234 C ... |
CHEMBL1040::en2_A4:S;A14:S;A16:S;A17:R;A28:R | CHEMBL1040 | 2 | 2 | 89 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -7.0711 -1.7158 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7660 -1.7348 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9096 -1.3084 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4016 -1.2420 -1.7572 C ... |
CHEMBL1040::en1_A4:R;A14:R;A16:S;A17:R;A28:R | CHEMBL1040 | 1 | 3 | 91 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.9203 -0.4754 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5992 0.0955 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6688 0.7642 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4823 2.2189 0.6633 C ... |
CHEMBL1062::en4_A3:S;A7:R;A8:S;A17:R;A19:R;A22:S | CHEMBL1062 | 4 | 1 | 94 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.9388 -0.0293 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9621 0.6302 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6494 1.9088 1.4699 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4555 0.2801 -0.2969 C ... |
CHEMBL1077896::en0_A8:R | CHEMBL1077896 | 0 | 3 | 95 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -3.3931 3.3312 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1094 1.6766 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4684 1.0884 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1449 -0.3509 0.4988 N ... |
CHEMBL103::en2_A3:R;A6:S;A7:S;A16:R;A18:R;A21:S | CHEMBL103 | 2 | 1 | 98 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.9771 -1.7121 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1347 -0.9362 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0734 -0.6879 -1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5128 0.2225 0.1216 C ... |
CHEMBL107747::en0_A6:S;A10:R | CHEMBL107747 | 0 | 3 | 99 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -3.4045 0.7657 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7789 0.6874 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2846 0.8924 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2206 2.2318 -0.1421 C ... |
CHEMBL1042::en0_A4:S;A14:R;A16:S;A17:R;A27:R | CHEMBL1042 | 0 | 2 | 102 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n 6.6765 -1.7112 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6875 -0.6486 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9192 0.1993 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8536 1.6655 0.9581 C ... |
CHEMBL1042::en2_A4:S;A14:S;A16:S;A17:R;A27:R | CHEMBL1042 | 2 | 1 | 104 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n -7.3357 0.4037 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8397 -0.9325 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7791 -1.7809 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1854 -2.4816 0.4595 C ... |
CHEMBL106687::en0_A19:R | CHEMBL106687 | 0 | 13 | 105 | [
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 8.7579 1.4810 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3395 2.6672 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8459 2.9962 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3461 2.4247 0.0293 C ... |
CHEMBL103::en3_A3:S;A6:S;A7:S;A16:R;A18:R;A21:S | CHEMBL103 | 3 | 1 | 118 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.4475 -0.0833 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3379 -0.3151 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4041 -0.6458 1.8711 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1769 0.5502 0.3394 C ... |
CHEMBL1040::en0_A4:S;A14:R;A16:S;A17:R;A28:R | CHEMBL1040 | 0 | 2 | 119 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -7.2270 -2.0788 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9576 -1.1566 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9314 -0.4587 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4376 0.8578 -0.8573 C ... |
CHEMBL1050::en0_A9:R;A10:S;A13:S;A23:R;A26:S | CHEMBL1050 | 0 | 4 | 121 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.9111 2.4129 -3.9395 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0746 1.8893 -2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2819 1.9736 -2.0608 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0057 1.7523 -1.8116 C ... |
CHEMBL107747::en1_A6:R;A10:R | CHEMBL107747 | 1 | 3 | 125 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.4692 1.3027 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3701 -0.0023 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7199 0.8688 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4784 -0.8152 -1.2764 C ... |
CHEMBL1042::en3_A4:R;A14:S;A16:S;A17:R;A27:R | CHEMBL1042 | 3 | 1 | 128 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n -7.3380 -1.5187 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0055 -0.9228 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9662 -0.5218 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0743 0.9174 1.0876 C ... |
CHEMBL1062::en0_A3:S;A7:R;A8:R;A17:R;A19:R;A22:S | CHEMBL1062 | 0 | 1 | 129 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.1657 -0.5683 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1562 -0.9815 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3207 -1.5805 -1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4101 0.0283 -0.1622 C ... |
CHEMBL1051::en2_A12:R;A13:R;A16:S;A26:R;A29:S | CHEMBL1051 | 2 | 6 | 130 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.5184 -0.4232 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9670 0.7193 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3578 0.9047 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0725 1.2053 1.6069 O ... |
CHEMBL1050::en1_A9:S;A10:S;A13:S;A23:R;A26:S | CHEMBL1050 | 1 | 6 | 136 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.3381 -2.2548 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7823 -1.5338 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6648 -1.4777 1.4085 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4987 0.0904 0.2185 C ... |
CHEMBL1062::en1_A3:R;A7:R;A8:R;A17:R;A19:R;A22:S | CHEMBL1062 | 1 | 1 | 142 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 5.2696 -0.7333 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2774 0.1106 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4272 1.4277 -0.8909 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1676 -0.1294 0.4135 C ... |
CHEMBL1042::en1_A4:R;A14:R;A16:S;A17:R;A27:R | CHEMBL1042 | 1 | 2 | 143 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n 6.5707 -0.3517 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5409 -0.9276 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7153 -1.4373 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5608 -1.7096 1.5123 C ... |
CHEMBL1050::en4_A9:R;A10:S;A13:R;A23:R;A26:S | CHEMBL1050 | 4 | 6 | 145 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 7.5295 1.4777 1.2128 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0951 0.1989 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8302 -0.1685 2.5459 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7788 -0.4743 0.2067 C ... |
CHEMBL1040::en3_A4:R;A14:S;A16:S;A17:R;A28:R | CHEMBL1040 | 3 | 4 | 151 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.4168 1.4828 -2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4125 0.9793 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6143 1.5602 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5513 0.8833 1.4060 C ... |
CHEMBL107747::en3_A6:R;A10:S | CHEMBL107747 | 3 | 3 | 155 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -4.3817 -0.2067 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0108 -0.9057 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8201 -0.4190 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1116 -2.2363 -0.7356 C ... |
CHEMBL1050::en2_A9:R;A10:R;A13:S;A23:R;A26:S | CHEMBL1050 | 2 | 7 | 158 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.5486 3.4543 2.7579 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5555 3.1145 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6384 3.5099 0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4396 2.8939 0.8954 C ... |
CHEMBL1040::en4_A4:S;A14:R;A16:R;A17:R;A28:R | CHEMBL1040 | 4 | 4 | 165 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -7.1042 -0.2620 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3097 0.6298 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9232 2.1043 1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6738 3.2056 0.3426 C ... |
CHEMBL1079593::en0_A20:R | CHEMBL1079593 | 0 | 4 | 169 | [
"\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -3.4136 -2.3799 2.9347 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2497 -2.1885 2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0406 -1.9643 3.3809 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0560 -1.4686 2.6144 C ... |
CHEMBL107747::en2_A6:S;A10:S | CHEMBL107747 | 2 | 4 | 173 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.5744 -1.8937 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6596 -0.5710 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9808 -0.1024 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4664 0.1496 -1.2322 C ... |
CHEMBL1080884::en1_A7:R | CHEMBL1080884 | 1 | 2 | 177 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -5.0747 -0.0692 2.2624 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7652 -0.3534 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6251 -0.3545 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2822 -0.4861 2.0025 C ... |
CHEMBL1051::en0_A12:R;A13:S;A16:S;A26:R;A29:S | CHEMBL1051 | 0 | 8 | 179 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 5.9643 -1.0323 -3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0748 -0.3406 -4.0044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8284 -0.6413 -5.4137 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9280 -0.1250 -3.3231 O ... |
CHEMBL1062::en3_A3:R;A7:S;A8:R;A17:R;A19:R;A22:S | CHEMBL1062 | 3 | 1 | 187 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.8408 -0.1089 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4355 -0.3169 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0210 -0.6914 -0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2356 0.6427 -0.1344 C ... |
CHEMBL1080884::en0_A7:S | CHEMBL1080884 | 0 | 3 | 188 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -4.4303 1.6301 2.1431 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2597 1.2698 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2264 2.4410 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0385 2.2337 0.6487 C ... |
CHEMBL1051::en4_A12:R;A13:S;A16:R;A26:R;A29:S | CHEMBL1051 | 4 | 7 | 191 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 9.1464 0.5005 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1002 -0.6575 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6398 -1.7919 2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4525 -0.6475 0.6906 O ... |
CHEMBL1079593::en1_A20:S | CHEMBL1079593 | 1 | 4 | 198 | [
"\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -3.1209 3.8406 -1.2485 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0075 3.0961 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7917 3.9079 -0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2362 2.9088 -0.1935 C ... |
CHEMBL1076263::en0_A19:R;A20:S;A23:R;A25:S | CHEMBL1076263 | 0 | 2 | 202 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 7.4022 2.5014 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1272 0.7678 -1.2029 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6968 0.8458 -2.5587 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6371 0.8428 -0.9468 O ... |
CHEMBL1082508::en0_A5:R | CHEMBL1082508 | 0 | 2 | 204 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -6.1532 2.0876 1.1000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8920 1.2077 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1719 1.6594 2.4143 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4816 0.4427 0.5140 N ... |
CHEMBL1051::en1_A12:S;A13:S;A16:S;A26:R;A29:S | CHEMBL1051 | 1 | 9 | 206 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.6504 -0.2791 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8789 -0.3418 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8573 -1.1649 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7042 -0.3498 0.3367 O ... |
CHEMBL1082508::en1_A5:S | CHEMBL1082508 | 1 | 2 | 215 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -5.7067 1.5284 1.9380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2156 1.0899 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8967 1.2143 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7118 1.1253 0.6667 N ... |
CHEMBL1051::en3_A12:S;A13:R;A16:S;A26:R;A29:S | CHEMBL1051 | 3 | 8 | 217 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.9910 0.2594 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1907 0.3593 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0069 -0.6539 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0276 0.9830 0.0922 O ... |
CHEMBL108111::en1_A10:S | CHEMBL108111 | 1 | 5 | 225 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -8.4812 -2.0515 1.4175 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6391 -1.9000 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1494 -1.5807 -0.6973 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0955 -1.3290 0.6638 C ... |
CHEMBL1082723::en2_A1:R;A14:R | CHEMBL1082723 | 2 | 1 | 230 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n -0.1125 -3.9528 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1763 -2.6405 0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5609 -1.9706 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4952 -0.5183 -0.2819 C ... |
CHEMBL1076263::en1_A19:S;A20:S;A23:R;A25:S | CHEMBL1076263 | 1 | 3 | 231 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 7.9686 -1.0305 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7027 -2.9946 -0.1757 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2145 -3.0686 -1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9380 -3.5612 0.2921 O ... |
CHEMBL1082462::en2_A17:R;A20:S | CHEMBL1082462 | 2 | 2 | 234 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -0.7861 2.0060 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6843 0.6658 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7533 1.4312 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7696 -0.0916 0.2604 C ... |
CHEMBL1082462::en0_A17:R;A20:R | CHEMBL1082462 | 0 | 2 | 236 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.1952 -0.3040 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4326 0.6176 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3099 2.1867 2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9700 0.7404 0.9330 C ... |
CHEMBL1082723::en0_A1:R;A14:S | CHEMBL1082723 | 0 | 1 | 238 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n -0.3180 -3.9498 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0567 -2.8275 0.3205 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3880 -2.0321 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4901 -0.6672 0.0077 C ... |
CHEMBL1082723::en1_A1:S;A14:S | CHEMBL1082723 | 1 | 1 | 239 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n -0.9604 3.8977 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4777 2.2375 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0714 2.2753 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4422 0.7771 0.0275 C ... |
CHEMBL1083659::en0_A29:S | CHEMBL1083659 | 0 | 2 | 240 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -4.8365 -3.1754 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6144 -2.1011 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6105 -1.4511 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3963 -0.3310 -0.2743 C ... |
CHEMBL1082462::en3_A17:S;A20:S | CHEMBL1082462 | 3 | 4 | 242 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -0.2503 0.5166 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3577 -0.8380 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0991 -1.9555 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0244 -0.6601 1.0242 C ... |
CHEMBL1076263::en2_A19:R;A20:R;A23:S;A25:S | CHEMBL1076263 | 2 | 3 | 246 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 7.5093 -0.1483 -2.2468 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0238 0.6370 -0.6841 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3635 0.4698 -0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8877 2.1839 -0.9752 O ... |
CHEMBL1082723::en3_A1:S;A14:R | CHEMBL1082723 | 3 | 1 | 249 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n -0.2948 3.9660 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4418 2.4098 -0.1716 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4904 1.8299 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4153 0.4029 -0.3927 C ... |
CHEMBL1082462::en1_A17:S;A20:R | CHEMBL1082462 | 1 | 5 | 250 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.0333 -3.4117 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8874 -2.4708 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9124 -2.8665 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7177 -1.4177 -1.1446 C ... |
CHEMBL107367::en1_A20:R | CHEMBL107367 | 1 | 12 | 255 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.0182 -3.4745 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0222 -2.6081 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3482 -2.3959 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9931 -1.3558 0.2127 C ... |
CHEMBL1064::en3_A8:S;A10:R;A16:S;A18:S;A21:R;A23:S;A29:S | CHEMBL1064 | 3 | 4 | 267 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -3.3258 4.4014 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6092 2.8774 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6706 1.9804 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6676 2.2271 -0.8799 C ... |
CHEMBL1082::en1_A4:S;A5:R;A9:R;A21:R | CHEMBL1082 | 1 | 3 | 271 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.2374 -1.4357 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2948 -0.3912 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6944 -0.1285 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9679 -0.2678 1.4232 S ... |
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