name stringlengths 6 8 | gap float64 4.31 15.2 | xyz stringlengths 178 8.29k |
|---|---|---|
POSXUS | 7.80313 | Br 3.18820702 -0.48542329 7.29530946
O 10.54632003 3.78890342 5.55755542
O 11.68544501 2.18884489 4.47013367
N 8.48639589 2.14390128 6.01920185
H 8.65693025 3.05794668 6.41372683
C 8.98796148 1.61985166 3.64896068
C 8.02162666 2.47979978 3.19869167
H 7.57512238 3.19801568 3.87093411
C 7.58312747 2.43901818 1.86014243
C... |
LIZLIS | 7.43496 | N 0.79447923 3.63296232 1.75219558
N 0.79933172 3.42981133 3.94632829
N -0.86621019 2.02800277 4.49000334
N 3.06325810 5.28514154 4.08539918
N 3.10007100 5.51628669 1.85873676
C 1.39914294 4.02600135 2.86342112
C -0.20197393 2.78369100 2.08494833
H -0.82402666 2.33992919 1.33583237
C -0.21524800 2.64127129 3.45250310
C... |
SARCUM | 8.66546 | Br 4.33260772 2.61729301 3.96757337
Br 6.74877735 -2.10722812 2.00005081
Br 4.42315236 0.13206778 1.87965616
Br 6.65448720 2.91112875 6.30683141
O 9.91666892 -4.02843141 1.51000253
O 9.83311991 -2.71964531 -0.30672644
N 8.86436992 -1.26819098 4.59528034
C 9.40469982 -0.60371478 5.65296199
H 10.29159614 -0.94950868 6.14... |
UDOGEC | 9.25649 | Br 3.75655180 3.15272749 1.48795249
S -0.99987337 -3.43395764 4.02932992
O 2.24629688 0.17212772 7.90681667
C 1.13124226 -0.94381326 6.21489127
O 4.33278312 -0.51077962 7.41231025
O -2.25157092 -2.72878206 3.76416204
C 2.95052937 0.59249252 2.45178640
H 3.94679523 0.28385641 2.17581575
C 3.16010483 -0.52176355 7.173582... |
DOXMIO | 8.54166 | O 3.34358930 6.11430518 13.16504334
O 4.72553019 4.64015058 12.22466062
H 5.05620843 4.57378637 13.13405340
O 3.52667976 4.56567088 7.35651518
O 0.25018579 6.04892008 6.73040465
O 1.56329716 7.04371229 4.72030847
H 0.66058335 6.73946653 4.92018550
C 3.14138479 5.70062079 10.82878856
C 3.65971903 5.01522806 9.73488940
H... |
GACCIY | 7.00039 | P 3.11165469 10.89315501 21.77021805
S 4.63012596 6.84198442 21.57178251
S 5.48598072 8.77651191 18.84456900
C 3.47925955 9.20106612 22.31025737
C 4.22346728 8.54480609 21.36684802
C 5.30223821 6.28933517 19.96063779
H 6.39084044 6.34639409 20.01081889
H 4.99846027 5.24382472 19.88663469
C 4.78100128 7.09632719 18.8010... |
FACVIP | 8.28559 | O 2.96055458 2.44418300 12.89929272
N 3.71511277 0.29850241 13.06482931
H 3.43734802 -0.66312106 12.92784291
C 5.00479140 0.46719676 13.59575216
C 5.61606293 1.64004559 13.73090275
H 5.14523053 2.56331478 13.45299280
H 6.60144450 1.68560617 14.15889299
C 5.65701505 -0.80970393 13.96580618
C 6.85861379 -1.14257130 13.38... |
EZORUH | 9.5599 | Br -0.03064419 1.94770465 11.96416976
S -0.39819302 7.70378445 13.48601666
O 0.03700612 8.71481623 14.40249465
O -1.79352213 7.53886416 13.21450767
N 0.14571668 6.26088871 14.09516182
C -0.20062335 5.02269719 13.42694817
C 1.12036441 4.25407419 13.26912682
C 0.96891245 2.75049267 13.45069295
C 2.32296350 2.07810450 13.... |
GAGKAB | 11.15258 | C 8.93980893 3.15417296 11.51081360
H 9.00814832 3.92493690 10.74963490
H 9.96756072 2.95695082 11.80127640
C 5.54281183 3.03645398 12.67520418
C 5.47169780 4.54244816 12.89221090
H 5.00472249 4.69166449 13.87705965
C 4.64398031 5.25083662 11.82767172
H 4.45814304 6.27861994 12.12433306
H 3.69913063 4.72752976 11.70740... |
QOJJEF | 7.65048 | Se 10.71542374 10.86960674 5.82658810
Se 9.86269468 7.79811060 5.71190460
P 12.15639972 10.44378491 4.32452232
P 11.13042137 7.88322742 3.85936014
N 12.40066934 8.84012009 4.03407845
N 8.25475512 5.71402485 3.05347288
C 11.74893522 11.21553374 2.72175295
C 12.67487985 11.09705042 1.69316659
H 13.62307023 10.61390107 1.... |
AJETOZ | 7.5996 | Cl 6.74367404 -2.57134765 2.04277067
N 0.87182157 7.76604584 -0.44842844
N 4.40899637 3.06738656 0.41667146
O 0.12832784 8.47157235 -1.39188009
H -0.16150102 9.26044956 -0.91394171
O 5.91123636 2.05100109 -1.44360743
H 5.31444518 2.70066783 -0.98561328
C 1.24552964 6.07967184 -2.19294409
H 0.53453781 6.67081200 -2.7646... |
GUZWON | 9.38928 | P 17.56793829 4.16090606 6.47287704
P 18.59423646 1.73063326 7.41693682
N 18.58722617 3.34246211 7.41638366
N 17.56685299 0.92631979 6.47356757
N 16.71445561 5.26711830 7.40064044
H 16.01661631 5.68518720 6.79053749
N 18.33804067 1.10350338 8.94452073
H 17.46473240 0.59371498 9.00395940
N 20.16017153 1.21236851 7.09983... |
VABMIW | 6.8521 | O -5.69825576 8.14125150 5.66126571
N 1.68455412 4.23947923 4.12331932
C -5.75234225 7.21410353 4.87466916
C -6.94743218 6.70859478 4.17303617
C -8.25717130 7.15778198 4.24363706
H -8.50816356 7.99100049 4.88233920
C -9.21601591 6.51378483 3.48080749
H -10.24434922 6.84246611 3.51701154
C -8.86785177 5.44469220 2.66632... |
ICIMAI | 7.13046 | Br 11.47373294 8.42664312 9.77310569
Br 9.23253376 10.77365259 8.59297014
S 9.13299106 6.39932566 9.50299627
S 7.19622993 8.42772330 8.48355155
S 6.94399927 4.07175341 8.99516874
S 5.02764835 6.08497608 7.97537295
S 5.36486126 1.75924537 7.81472912
S 3.20836049 3.94512150 6.79285987
C 7.53102784 6.72964532 8.83665492
C... |
NIJQED | 9.82847 | O 2.91671664 6.10479885 1.94525334
C -0.75493929 2.99964086 2.54943573
H -1.81893089 2.85066840 2.66611103
C 0.10677911 1.91634525 2.54576067
H -0.28509143 0.91574929 2.65170485
C 1.47302748 2.11487016 2.42248115
H 2.14306344 1.26806454 2.43936416
C 1.98597694 3.39196330 2.28250315
H 3.05121881 3.54926938 2.21132666
C ... |
FESRIG | 6.65292 | O -1.16012597 4.70285645 4.60751302
C 0.03346540 5.38013007 4.38337283
C 0.95350246 4.82381473 3.47009533
C 2.01748425 5.60726755 3.06018743
H 2.72939241 5.24882313 2.33642319
C 2.18371645 6.90253190 3.54511335
C 1.35652877 7.35819996 4.56220394
H 1.55834541 8.33243752 4.97882569
C 0.30123268 6.59161514 5.04066714
C 3.... |
ACUNIV | 9.30004 | S 2.51737509 0.61095319 11.79753680
S 5.64230888 0.48068031 7.13935834
S 8.23243014 1.33356682 10.78655728
S 4.41527639 2.17083442 14.72394069
C 3.56879250 -0.48909491 12.49893585
C 1.70649864 -0.45765832 10.54084490
H 1.03886158 0.21676056 10.00461417
H 1.11543470 -1.20134567 11.07579678
C 2.70283667 -1.11807490 9.603... |
WOYJAV | 8.49159 | O 5.89453491 28.21963178 -8.40853020
O 4.20894139 26.41388532 -7.65555061
N 4.40354507 25.73053839 -4.94671098
N 4.08031296 24.74321085 -5.52348085
N 3.68384187 23.73994707 -5.83390804
C 6.92442104 30.30460046 -6.81712175
C 7.30454577 31.42042131 -6.09849890
C 6.47291279 31.92131261 -5.10927224
C 5.25953736 31.30520346... |
SELZUG | 8.12669 | O -0.31296926 4.75345779 19.57525548
O -0.48168700 2.34747618 24.08749083
C -1.22316011 5.10698125 22.18028105
H -1.92902768 4.83077092 21.41101004
C -1.64480136 5.43921053 23.45080886
H -2.69728701 5.42529070 23.69328409
C -0.71445710 5.78821369 24.41608156
H -1.03840951 6.03857181 25.41501040
C 0.63262395 5.81801777 ... |
YOSKEY | 9.19527 | O 8.96119517 4.80927206 4.74560312
O 6.77187905 4.98268528 5.27329557
O 6.23754680 7.45657484 5.79122277
O 5.60891476 7.45268615 9.92735247
O 6.66012908 5.49110323 10.30082623
O 9.16513365 5.87376835 10.12814415
N 8.21312440 6.40710961 6.21079219
N 7.59203712 6.97434275 8.89582508
C 7.17556698 7.27977105 6.52145030
C 7... |
XIWLIZ | 7.57375 | C 0.88158820 2.76136021 -1.78533226
C 0.06913734 3.39668115 -0.85094799
C 0.26599667 4.84292951 -0.46984867
C -0.99146129 2.73058370 -0.23310207
C -1.23874586 1.40765095 -0.56843082
H -2.05364265 0.86041201 -0.11379103
C -0.44333582 0.75182306 -1.49603595
C -0.22718489 -2.69284976 -3.06218181
H -1.05963544 -3.16914481 ... |
HOCQAS | 8.54328 | C 2.46911817 2.31050704 2.17024200
N 3.37132434 2.17091130 1.14969431
O 5.66304976 -2.71643704 -0.21241598
C 2.14996545 3.53833498 2.68874717
O 0.76039728 2.74286595 4.42290443
C 2.82450361 4.76068540 2.11361647
H 2.19050738 5.64152686 2.22497878
O 4.70523304 6.28784177 2.41941863
C 4.15387083 5.03741374 2.84489587
H 3... |
ULIPIP | 7.43823 | O -2.64156596 0.38908356 6.46721313
H -2.93211333 0.70261685 5.57085951
O -2.27944611 6.11287997 3.93297122
H -3.06122083 5.50676569 4.02814946
O 2.20818445 2.68685247 7.70586104
O 0.74523218 5.89263520 8.53037866
N -2.66367693 1.75937136 4.25491920
N -3.86667383 4.32549780 4.95829944
C -1.45931270 0.97076215 6.7163486... |
METSOU | 7.73048 | N 4.62028148 8.55033006 6.47520989
N 3.62627391 9.64938794 8.89472189
O 5.77167314 2.11841668 1.38924348
O 5.68690199 0.01173883 0.72296374
O 5.92747669 6.43979239 3.11253044
C 5.76603929 1.17039303 0.39798776
C 5.85699918 1.65267746 -0.96521715
H 5.85126378 0.88481812 -1.72290522
C 5.94352034 2.96445466 -1.27759070
C ... |
ORAXUB | 8.48668 | Se 0.73885086 0.66163049 6.18655500
Cl -3.51863445 1.31167902 9.21410197
N -1.39186275 0.75569465 7.85276258
N -0.11667570 -1.22746964 8.01145021
C 2.01653964 -0.79058123 6.08448051
C 2.74937425 -1.15105910 7.20293642
H 2.60319810 -0.62929042 8.13699179
C 3.65969236 -2.18736388 7.11633505
H 4.22509478 -2.47227992 7.992... |
WAPWEQ | 9.27717 | O 1.56890818 8.44093326 -0.09311631
C 1.58092780 7.04438372 0.11083164
H 0.57341452 6.67415606 0.35992509
N 1.96056541 6.41165254 -1.09906347
N 2.83623398 6.75035198 -1.83145987
N 3.58839556 6.90464123 -2.64587265
C 2.53576848 6.65929490 1.26437973
H 3.58251752 6.82760577 0.97118820
O 2.33110921 5.28248605 1.52655650
O... |
GOTROZ | 8.64641 | O 1.24383359 6.61212941 14.91612368
O 1.32141503 3.40072541 15.32127982
O 0.94474581 4.19732138 18.96389143
O 3.19731611 2.98566373 18.23932355
C 1.53428101 4.62938283 17.84089079
C 3.40305941 4.19583752 16.18810542
H 4.45602013 3.89998271 16.22411544
C 1.79612105 6.02450548 15.81692102
C 1.09118284 5.61409009 17.03127... |
NILDOE | 6.94951 | C 14.19926581 6.33200654 7.06052351
C 14.78650127 5.48367017 8.01542654
C 15.70004192 5.98071921 8.93099584
H 16.14556234 5.30877640 9.65217102
C 16.05450075 7.32189105 8.95212313
C 15.46868658 8.16244311 8.02006674
H 15.72260960 9.21398494 8.02104757
C 14.56334452 7.68828731 7.08309219
C 13.96768730 8.66550369 6.11148... |
NEKQOK | 10.16264 | C 2.60806738 1.75169352 6.71941020
C 1.73061009 2.19666297 7.91563990
C 2.60749687 2.22189046 9.17077091
H 2.06726497 2.65258676 10.01610719
H 3.46792481 2.86386413 8.96676103
C 3.10198071 0.81951104 9.52685543
H 4.00056947 0.92559699 10.14873919
C 3.49289742 0.04211648 8.29980868
H 3.95408676 -0.91723322 8.49025681
C ... |
TISXIE | 8.59253 | S 8.19656281 6.30190697 0.99637814
O 5.76376589 7.79784872 3.89360647
O 8.65863860 7.60796193 1.47581721
O 5.29819844 3.73110241 2.43829666
O 4.26128697 3.03948921 0.57128267
N 7.83868926 6.98141212 4.48998338
N 6.59242151 6.06155854 1.57332554
H 6.00854109 6.87631583 1.41271547
C 6.64214054 6.96455664 3.84545652
C 8.5... |
NANYIN | 13.3412 | O -0.95999864 5.63303834 0.87262162
C -1.34970693 1.63408833 1.43896858
H -2.23361211 2.25572653 1.57056652
H -1.40658581 0.78887226 2.11928725
H -1.33561547 1.26849706 0.41541617
O -0.08176858 3.57341312 0.81084860
C -0.08198753 2.45224117 1.70708075
O -0.87865876 4.36220850 2.72022702
C 1.16244056 1.59392116 1.484097... |
QOPTIA | 7.86219 | C 0.08474970 -1.08208446 1.94641355
C 0.28650589 -0.89862316 4.18102703
C 1.13208865 0.19733693 4.03655610
H 1.56176273 0.72293711 4.87047071
C 1.39164514 0.57800949 2.72129373
C 2.25991521 1.70834462 2.44930247
C 3.53281417 3.36037463 2.58853112
C 4.34886638 4.41538012 3.15105562
C 4.46398298 4.53900432 4.53393614
H 3... |
TOKXIB | 10.1863 | P 4.72501288 3.81764670 4.89469043
O 4.62025536 4.68180499 6.08023990
N 5.44005985 4.64469029 3.64545139
H 5.30552998 5.64261631 3.71183421
N 3.28562270 3.13901082 4.30784945
H 3.00013177 2.32798508 4.84215270
N 5.69977759 2.45369474 4.99355260
H 5.23526993 1.57822637 5.18479674
C 5.50526294 4.09872001 2.30684455
H 5.6... |
LIPTOV | 7.78627 | O 6.20090530 3.70236421 0.43933455
N 10.89638634 -0.92282181 1.61486778
N 9.13232110 -1.85406683 0.30572476
N 9.28169144 0.43854459 0.96521800
N 10.10743916 1.18384485 1.68130898
N 6.34140405 2.38012166 0.47443961
N 7.38281380 4.31595603 0.30580255
C 11.06944627 0.33447105 2.05662146
C 9.77427821 -0.88747743 0.93247194... |
ADEXAJ | 7.47605 | Cl 2.84862010 4.89030047 15.32730443
O 5.98823896 8.10730639 10.56831618
O 5.54982575 10.64807898 10.46841277
O 11.01757424 8.21337577 4.39398474
N 9.39626074 7.12604868 6.87013297
N 11.71237862 6.01241911 4.34455600
N 11.39989606 4.84472844 5.03582867
C 5.66832266 6.65373052 13.14334408
H 6.50881225 7.31079309 13.3069... |
COJHEP | 7.95634 | O 4.54753908 10.36953190 3.58894064
N 4.36491498 11.73346614 3.66182207
C 3.63396067 9.64409378 4.45697530
H 3.83139605 9.98288745 5.48477509
C 2.20735002 9.99779339 4.12505303
C 1.46296581 10.71549628 5.05217917
H 1.88715533 10.93388424 6.02332482
C 0.18752883 11.15530274 4.74619985
H -0.38161905 11.70961287 5.4776411... |
VOZKIH | 8.64886 | Br 0.56912134 4.96092508 4.04799485
Cl 0.45158945 0.67654080 9.23482107
P 0.53311161 3.59199543 5.70511725
C -0.19658161 3.27606799 8.18398564
C -0.75449124 3.62804832 9.40591720
H -0.74813508 2.90266498 10.20574989
C -1.30897763 4.88188855 9.60044171
H -1.73689889 5.13180949 10.56025247
C -1.32449813 5.82469666 8.5819... |
VAXLEN | 8.04259 | O 0.69591919 5.97553204 12.13233711
O 2.28998838 3.88856456 11.03547119
N 0.74354766 5.97479925 5.62506985
N 2.39720453 4.56777287 6.16631272
C -0.09730853 7.01226117 12.65402948
H 0.31201772 7.99785897 12.40946514
H -0.07814550 6.87425109 13.73430651
H -1.13121471 6.94676919 12.30065194
C 0.86346686 5.89085332 10.7742... |
TIDDEQ | 7.9517 | C 9.18017759 6.67134137 8.51031880
H 8.42475489 7.40078586 8.80490593
H 10.08471353 7.21049992 8.24056374
H 9.38619655 6.03966404 9.37199472
C 8.68089914 5.85303840 7.35982058
C 9.14103776 6.07471433 6.06776892
H 9.88342043 6.83911569 5.88927235
C 8.66821003 5.32178840 5.00977127
H 9.03953853 5.48679274 4.00949546
C 7.... |
REQLEF | 9.77296 | S 0.41329031 3.15343460 8.66786199
N -1.25671041 3.01493599 10.64913422
O -0.46262034 4.24569327 15.23181737
C -0.73273500 4.91372771 12.09907294
C -2.27816611 3.69391824 8.50111306
O -0.38636307 6.07475268 12.07855442
O -3.10916527 1.80329049 11.12877222
N -1.66454079 4.41236365 12.93701760
C -2.20430718 2.52827322 11... |
HAXPUS | 7.4181 | C -0.18469402 9.08598885 5.25286575
C 0.13116869 8.23608697 4.01907043
H -0.21695152 7.20505945 4.08138650
C 1.67994449 8.31944879 3.83531181
H 1.96951105 8.47257109 2.79277016
N 2.23951989 10.58164743 3.81760903
C 2.07187165 11.74720019 4.31234800
H 2.29691744 12.57574849 3.65756276
C 1.61641894 13.26279292 6.24093185... |
DEFZIY | 7.05592 | O -2.27047227 2.86861932 6.86335613
O 3.36762203 4.58837469 2.45733314
O 5.03504353 5.77034855 3.92782186
O 4.54217104 6.17692557 6.73456853
C -0.92565215 2.97222374 10.16555624
H 0.11047640 2.80532710 9.90919190
C -1.32242501 2.90908957 11.48895868
H -0.59077990 2.71650118 12.26029303
C -2.65346426 3.09028470 11.82791... |
NUSTAY | 8.64287 | O -3.35078364 5.42005147 1.30993142
O 0.41932440 9.47013956 1.92572590
S -2.50162200 4.46045670 1.96640218
N -0.29065050 7.32936667 2.00772345
N 0.02589086 3.79334757 1.54724428
C 2.46639249 6.55163881 1.64600153
H 3.31437111 6.18986554 1.05577257
C 1.35230735 5.55613729 1.62463723
C -0.79113220 4.87423406 1.75417905
C... |
TUPJAP | 10.02385 | C 7.77618974 5.73078906 7.07689691
C 6.58067314 5.83772209 8.01870985
C 5.76769900 4.55037267 7.99084002
C 6.67188760 3.39293393 8.37355604
C 7.84995889 3.20549661 7.39266137
C 8.77682797 2.06653061 7.85737682
C 10.06892550 1.99705537 7.05191662
C 10.85203052 3.30370365 7.16972505
C 10.02233009 4.51527530 6.66952264
C ... |
LONJAA | 7.89974 | C 4.12021912 -0.42101159 3.65436923
C 2.34915623 -0.11737492 1.98659828
C 2.15260393 -1.83784069 3.68685668
C 1.62138745 -1.19337609 2.57536255
C 3.36981018 -1.48858153 4.24335468
C 3.60131214 0.26852078 2.51798187
N 5.36099018 -0.05505347 4.19472909
N 1.81692466 0.58297426 0.86629920
O 4.25070605 1.24539402 1.93892565... |
ULELED | 9.74058 | C 6.05073949 2.56261543 1.58960669
C 7.09827580 1.95670502 0.91972461
C 8.39371720 2.42318531 1.09592201
H 9.20793759 1.94407935 0.57553389
C 8.61765174 3.49462473 1.94336479
H 9.62569555 3.85518057 2.08264207
C 7.56569641 4.09995559 2.61430601
H 7.75116238 4.93045603 3.27724190
C 6.27612146 3.63030815 2.43610357
H 5.4... |
SULAMD12 | 9.43663 | S 13.41085320 1.34526731 8.17498736
O 13.02043613 2.69257866 8.45916421
O 14.68017099 0.85832332 8.62078051
N 12.25644894 0.36087894 8.88584943
N 12.70853658 0.19446603 2.41212209
C 13.23297959 1.03069157 6.43065871
C 13.95665160 0.00646648 5.84899305
C 13.80055971 -0.26105991 4.50506733
C 12.91323246 0.49730567 3.7316... |
NUBYER | 8.03743 | S -0.03617481 7.58142712 3.28550172
O 1.64329676 6.95241050 5.98774898
N 2.51166417 7.46112349 5.31498743
C 1.18307358 9.51104386 4.81744872
C 2.41076783 8.87775016 5.03584253
O 3.49196665 6.89066231 4.89476553
C -0.09810778 8.75817479 4.69509479
H -0.94138380 9.43147885 4.54275567
H -0.28273681 8.12323462 5.56026322
C... |
HISHOH | 8.146 | O 4.25853614 4.54198648 5.83503103
H 3.82976821 3.83439619 5.32494947
O 7.24609741 2.62452373 6.01232537
N 4.45360557 2.51731255 4.02977903
N 5.46964885 1.67260322 1.58777534
C 3.92972313 1.43307359 3.41444015
C 2.86351551 0.73097646 4.00482919
H 2.46981083 1.07837303 4.94792502
C 2.34965225 -0.36955958 3.37405951
H 1.... |
LUCSEJ | 6.9789 | S -1.27873148 6.91901208 13.11777909
N -2.64023953 9.16748074 12.83932588
N -0.97077748 10.46896140 14.55980311
C -2.10348778 11.02454441 14.23317107
N -0.66740891 9.29447398 14.04544735
C -1.57240838 8.51675850 13.34008558
C -3.97395881 11.08041371 12.48107236
C -2.90774513 10.38741551 13.19962071
C -6.08628880 10.978... |
GIPMAT | 5.52364 | N 8.26884104 3.85646567 8.73784464
C 7.83881784 4.89717212 8.95705282
C 7.32317414 6.17700195 9.25069719
C 7.05990736 6.36536162 10.62039169
N 6.85894985 6.40574032 11.75053159
C 7.06287892 7.09831133 8.25642352
C 6.51792376 8.40651684 8.56529035
C 6.13532689 9.23575642 7.55394392
C 6.30025036 8.86589566 6.19048968
C 6... |
DAGJOK | 7.66408 | N 7.49832418 0.16968907 -1.05297284
N 7.48669707 -0.38757985 0.17886531
C 7.57004417 0.53503891 1.06833213
C 7.56790348 1.92861102 0.47241159
C 7.75000060 1.61830674 -1.02910768
C 7.48871771 -0.56935243 -2.21468664
O 7.52811448 -0.04401204 -3.30670785
N 7.40130210 -1.90517402 -1.99997081
C 7.69008468 0.31012141 2.48861... |
MOPQUF | 7.137 | N 11.66628654 -0.08038412 2.91985033
N 9.40123692 1.22311202 2.16172163
N 6.05610685 2.71622053 2.47613467
H 5.80697498 3.23917003 1.65473737
N 6.11308508 -2.66591170 -1.77426423
O 10.37620554 -1.37415784 4.24573949
O 10.45066840 1.82977777 0.25538616
O 6.49376248 -3.79623339 -1.55484661
O 5.32995337 -2.35941603 -2.648... |
VEBRIG | 8.96452 | O 4.15119264 5.83656489 3.80226798
O 0.12841677 5.52887805 2.65021596
O -1.51121267 5.01727989 4.88756402
O -0.31656237 6.03802981 6.47698104
O 0.42791308 2.92066271 1.63576899
N 2.75667302 4.18331740 1.85678771
N 3.27626588 3.81020375 0.93378356
C 2.27524884 4.63817591 2.93539044
C 2.99036222 5.50532352 3.85328183
C 1... |
WANSIQ | 10.25107 | O 3.90394615 2.74464772 16.92135634
O -0.89729812 2.33577361 17.15931658
C 3.16013498 6.00686600 7.91107846
H 3.43636284 7.05260951 8.06473869
C 4.28002404 5.27124186 7.15086246
H 3.95026401 4.23361119 7.04090712
C 2.71062875 4.38989988 4.58993441
H 2.49430586 3.79940459 5.47865848
H 1.79452412 4.43471400 3.99821452
C ... |
COKQUR | 7.25973 | F 0.48864944 6.15299547 3.31610618
F 1.23084193 6.66799117 1.24479456
N 2.66532057 7.13605975 3.10692734
N 0.61888113 8.46556747 2.70331320
N 3.30902306 10.57951403 4.01296391
H 4.27667578 10.42813879 4.28760175
N 5.24794647 12.07995783 4.79591089
C 3.53549262 6.12809238 3.20280911
H 3.25277282 5.13735965 2.90472227
C ... |
AFANUT | 8.40395 | C 7.87611898 3.05775424 8.81939160
C 6.77430923 2.44904092 9.67569471
H 6.50869012 3.20234218 10.42385694
H 7.18067062 1.58502207 10.20338921
C 5.53147712 2.06292599 8.87480190
H 4.79462983 1.60829235 9.53886334
H 5.80795483 1.32231335 8.12082100
C 4.92427519 3.28484152 8.18022710
H 4.11846081 2.99518829 7.50139693
H 4... |
GIJLUG | 9.90385 | S 1.80837823 16.51567754 0.85989444
O 0.88722874 18.14063334 2.62792877
O 3.10312350 16.25744696 0.30984949
O 1.18878618 15.50978619 1.66492638
N 1.91568251 18.03007195 1.66244233
C 2.20756817 18.02589898 3.05662518
C 2.84414373 19.27494701 3.58943731
C 2.61817897 20.48614167 2.94591828
C 3.18826613 21.64744135 3.43338... |
XETYUT | 10.3874 | C 2.62027127 8.87200097 4.47309347
H 3.47015013 8.55937966 5.08830402
C 2.20547899 10.32649804 4.79200695
H 3.13113184 10.91946584 4.77512493
C 1.31276080 10.84866506 3.70182642
H 0.76420162 11.74893615 3.93433335
C 1.22244806 10.27927856 2.51080046
H 0.57351854 10.67652301 1.74603626
C 1.98171088 9.04390273 2.13718804... |
BUCYAC | 9.02466 | Br -0.41851746 4.55030776 11.74830199
S 4.51808752 1.81251520 10.13878244
Cl -1.74751999 3.28042783 7.52773381
F 2.78052115 5.99721113 10.44998402
F 3.70984647 5.75806846 8.53318136
O 3.85064797 0.95936902 11.07443710
F 1.84652853 6.81177356 8.69561575
O 4.72750024 1.30668872 8.81503855
N 5.16072201 3.87502575 12.45163... |
BESSUO | 6.62107 | N 4.62673251 2.13838942 -0.61369342
C 5.10173063 1.29170509 -1.50297732
C 6.23535294 1.56077713 -2.28769746
H 6.57348553 0.80961835 -2.98437383
C 6.85807700 2.77480323 -2.14730789
H 7.72269692 3.03211082 -2.74370743
C 6.35738245 3.70425847 -1.21912534
C 6.92457780 4.99705414 -1.03540611
H 7.78010303 5.26730029 -1.63819... |
PORHIN | 8.4826 | S -4.99888874 6.90911857 6.27436122
C -4.12705035 8.49288897 6.53068842
C -4.39415847 9.48181076 5.42024344
S -3.59275650 11.09507185 5.71848668
C -1.81356841 10.68576342 5.74018815
C -1.32003700 10.00973366 4.46430842
C -4.27480391 6.27553937 4.72287461
O -1.67541639 10.79162714 3.33267256
C -2.47016721 10.22748385 2.... |
GUYTEA | 9.30465 | C -2.37000531 2.81830045 8.39719991
C -3.04081248 1.67208177 8.13086116
C -1.55247787 1.40614116 9.96630236
C -2.30734520 1.49496113 11.27570114
C -2.05575301 2.27435581 12.38596056
H -1.21758066 2.95203206 12.40866598
C -2.91835046 2.19123795 13.47074394
H -2.72943699 2.79333922 14.34652717
C -4.01789438 1.34999604 13... |
WADVED | 9.14492 | O 2.85099586 -0.33595338 2.23103841
N 0.74773462 2.75205296 4.05153112
N 1.48760385 2.77482518 5.15563244
F 1.49878079 1.68893597 0.93768885
F 0.18061725 0.25446096 1.85501859
O 4.14494386 -0.34886154 4.06884445
F -0.41135065 2.31038784 1.69080432
C 2.35319918 1.18634999 3.90317783
C 1.19183240 3.69639373 6.17482470
C ... |
YUJCUB | 9.55554 | O -1.35977026 0.46892527 9.57355165
O 3.35365623 1.18559512 6.79210121
O 3.34434111 3.44283155 6.82261504
C -0.51939937 0.17079695 12.54340748
C -0.72520438 -1.32628715 12.33756681
C 0.40753538 -2.13558368 12.88085048
C 1.56400608 -1.64488703 13.30464466
C 1.82811908 -0.14392858 13.35123464
C 3.29846065 0.15159864 13.0... |
NIZYUS | 9.40724 | Cl 0.14893866 6.25111131 -0.38503937
N -0.72196737 2.44329585 0.37531082
H 0.00157230 1.84988800 -0.00010194
S -1.66972689 1.68705257 1.51383050
O 1.90118117 2.83934111 0.92160826
O -2.61922360 2.65526534 1.97545010
O -2.13150169 0.47365464 0.91290441
C 1.02612685 3.80473950 1.46322465
H 1.48106359 4.80479466 1.4224782... |
GIMWIL | 9.41867 | N 7.81088712 3.98223815 8.79172990
O 9.27644278 6.21984175 8.13697429
C 7.40443900 5.44109771 6.83466673
C 6.40609344 5.74680363 5.92197763
C 6.67729999 4.52849765 9.52888497
C 9.25338781 1.99411826 8.45954880
C 8.29151737 6.44533079 7.23211826
O 10.85013571 3.61554126 9.27834568
C 8.17510730 7.73417451 6.70010940
C 7.... |
NEQJOJ | 9.93188 | Si 1.24466536 7.63397804 1.87375689
O 1.28007766 7.92209146 3.49679088
O -0.20177354 7.30441587 1.18621396
O 1.32003943 9.15915011 1.28727949
N 0.88677118 5.43466002 2.73870796
C 0.59939985 5.70343701 4.12171597
H 0.88255013 4.87109577 4.77686154
H -0.46988262 5.87641427 4.23195153
C 1.32873483 7.00694027 4.54272313
H ... |
QABPER | 8.17021 | O 1.56572123 2.47329609 2.11274573
O 3.88746292 2.98999092 3.20554240
O 2.82236870 1.44472349 4.44720083
O 4.07956714 6.32306096 6.49701074
O -0.00218001 5.62044367 4.00843417
C 1.26377198 3.60687991 2.42311546
C 0.23722297 4.36641842 1.62303439
H 0.14211764 3.90014358 0.64506961
H 0.50673115 5.41304508 1.52175791
H -0... |
SULXEF | 9.12071 | S 6.14261148 2.05369350 10.54360226
S 2.39665118 -1.87045973 9.07549997
N 4.96762778 0.88519759 10.60292498
O 5.46392681 3.31886448 10.54043547
C 6.39664989 2.37291492 7.82273794
H 5.50503497 2.97352766 7.90766548
C 5.36531820 -0.50589252 10.49656927
H 5.59560392 -0.73871730 9.43890246
C 6.94956981 1.82306169 8.9623760... |
DOKNUN | 8.13539 | O 3.20499875 1.35627344 5.67473463
O -1.99307396 -0.50513902 2.50393247
O 1.45938186 0.09475009 2.25032034
O -1.91472349 5.09555030 4.05107820
O 1.26206217 5.40611830 4.87297610
C -0.25173888 3.63969759 3.32333410
O -0.35832745 5.95770322 2.68381342
C -1.14812134 1.35540354 3.64848486
C -0.20974301 0.97028578 4.6614202... |
XEHHUO | 9.22057 | C 2.75455399 1.94264155 10.53709743
H 2.54786988 0.89307095 10.35790011
H 2.46161909 2.22072333 11.54472826
C 2.12899352 2.84432449 9.49210690
H 2.76243453 2.83142348 8.59407201
C 0.68118135 2.45658770 9.08916620
C -0.20967876 2.36734662 10.32985979
H -0.15019878 3.29031642 10.90170263
H 0.08782302 1.54036507 10.969133... |
PEPFAU | 8.03279 | Cl 7.26388844 0.54608505 7.71898572
O 6.87972657 4.46453444 4.34003167
N 7.45328558 4.01482069 1.76495904
H 6.94022100 4.57310549 2.43201617
H 7.52039748 4.33238099 0.81443815
N 7.31116038 2.70012067 5.70560581
H 7.76732629 1.79720420 5.76974596
N 5.63973977 2.18388193 8.88563631
C 8.41797393 3.19538781 2.24787602
C 9.... |
TABVIB | 8.04858 | Se 2.27883910 1.87875546 17.25366320
Se 3.78666452 0.14089312 16.78222932
Se 0.62154416 -0.70606964 15.66272232
N 2.12152836 -2.17418322 17.88517669
N 0.98266862 2.08950274 14.48047454
B 2.45170928 -1.43708272 16.43219930
B 0.69587533 1.38044587 15.96438891
C 1.39549417 -1.27038326 18.80310082
H 0.39849299 -1.12265871 ... |
QUQTOM | 8.746 | Cl -1.72059580 -1.27896526 14.38117835
O 3.65304226 4.61406499 10.84276282
H 4.36866626 5.18544118 10.53367652
O 5.12447542 2.99057183 11.57432020
O 4.22914331 -0.59954534 9.82656013
O 2.05157157 -0.33810174 10.11705193
O 5.38155491 5.81889381 12.40469041
C 2.90042103 3.16817320 12.57087417
H 2.14710883 3.90328073 12.8... |
QERTOX | 8.25212 | Br 4.61525503 6.65385645 4.22508063
S 7.78479119 8.18802721 2.48521730
O 7.07619676 8.74737822 3.59094520
O 8.53509226 9.06680943 1.64674412
O 2.40929727 6.90721018 0.92273108
O 3.08738469 5.63124924 -0.78840436
N 6.62308942 7.41472764 1.48084727
C 5.25114283 7.35292991 1.57844145
C 4.73235355 6.66624766 0.49846228
C 5... |
VERJUA | 7.69049 | Cl 4.08840527 3.78405314 8.47978661
N 5.07646213 10.53191258 12.45478408
N 5.10798496 9.42077569 11.85323619
C 5.47825999 10.87251087 13.62121709
C 6.30796619 10.13362945 14.57545308
C 6.84000204 8.85934588 14.51183901
H 6.66476164 8.22417850 13.65569871
C 7.59992011 8.40859776 15.58233809
H 8.02463909 7.41597890 15.55... |
FUGPEE | 8.82492 | Se 8.71779643 9.29207507 0.37568990
Se 5.84087044 4.72643826 3.98918015
P 7.71468890 5.52555701 3.52323971
P 6.74108906 8.66937929 0.63851127
C 8.95174513 5.48503833 4.91514917
H 8.60312304 4.65419766 5.54516970
C 4.29802609 9.78715587 0.47766229
H 3.69441214 8.96705257 0.86862465
H 3.69442637 10.69561434 0.50492440
C ... |
MEXJAD | 8.78818 | C 2.18740281 1.22836370 10.44260265
H 1.66069267 0.30992190 10.61406185
C 3.06885340 1.48032568 9.40448620
N 3.51667626 2.76129360 9.55170096
H 4.17565404 3.18155881 8.91729551
C 2.94843274 3.32067686 10.63919840
H 3.16345913 4.32851553 10.93729745
C 2.11524756 2.39160421 11.21854815
H 1.52169734 2.53514098 12.09997377... |
RITMUE | 9.17812 | S -1.30120290 7.89909115 7.71953937
O -7.06619391 13.01140043 6.40211234
N -4.37437917 12.89485740 6.72378254
N -3.14091253 11.29603769 8.69536316
N -3.36227642 8.92020467 9.12193323
N -4.65328315 8.63825030 9.40392381
N -3.83884787 7.04731557 8.13287236
C -6.31245058 13.86128145 5.62899612
C -6.85286588 14.72682681 4.... |
IVEXUC | 7.83689 | S -0.08834679 -1.65153752 1.47032240
O 2.15922401 -2.14361619 -0.59641733
C -0.56993163 -0.51071653 2.66943892
C 0.30750574 0.55260299 2.75846264
C 1.36339112 0.44110943 1.83035817
C 1.30828943 -0.69785124 1.06555026
C 0.15764620 1.69023106 3.65706826
C 0.31550816 3.08769753 3.11749698
C -0.00000450 4.01051927 4.307751... |
PIHPEB01 | 9.3354 | Si 5.78503358 3.35472337 3.39679991
Si 6.48744061 6.29519959 3.92636187
Si 7.59264776 5.67284307 6.76760025
O 5.60690688 4.96893696 3.64595999
O 6.81286767 6.36995342 5.52541967
O 7.12243282 4.10286179 6.94918040
H 6.34009835 3.89467187 7.45689520
O 6.35441462 2.63715299 4.73623423
H 6.67504964 3.18698982 5.46577516
C ... |
GICYIB | 10.37379 | C 3.07976647 11.32980315 8.38763298
C 3.50109653 9.97292989 9.02903154
H 4.45675497 10.15826938 9.54586833
C 2.48776979 9.48676351 10.07790014
H 2.12924385 10.34136432 10.64880557
H 3.01755697 8.81907376 10.75957025
C 1.31526290 8.70508803 9.48634314
H 0.82558398 8.16032217 10.29632298
H 1.72944013 7.97011733 8.7943422... |
HUTMUF | 10.08861 | C 10.41076904 6.65839300 9.36827927
H 10.00395354 5.76493761 8.89406671
H 10.65843546 6.44291410 10.41776198
C 11.67354717 7.13030705 8.65128668
H 11.43079435 7.30456652 7.60356149
H 12.44132746 6.36103762 8.72214449
C 12.17447995 8.44208474 9.27900931
C 11.03333825 9.47676266 9.20449407
H 11.33879509 10.40204153 9.697... |
VAXTIA | 13.78365 | C 6.17683089 5.36256658 3.06469206
F 7.45813177 5.85071996 3.06470418
H 5.65596264 7.33785716 3.06469972
H 4.33401765 6.20674009 3.06470355
N 5.32195534 6.38964028 3.06469822
O 5.97060171 4.19997593 3.06470228 |
EWUQUK | 9.07363 | S 10.37283181 7.83841271 8.76033682
O 9.79485763 7.17435809 7.62976788
O 11.75550105 7.62372968 9.06688413
N 9.50322600 7.38340843 10.09261531
C 8.05699223 7.37088512 9.97108859
H 7.86058432 7.09633188 8.93002807
C 7.46610081 8.75750262 10.25724000
H 6.42156070 8.64703142 10.56123200
H 7.46745930 9.34471224 9.33377226
... |
AFESAG | 9.66848 | S 5.76099138 6.58827475 2.37741444
O 8.03828674 6.79509536 0.92346430
O 9.63174669 3.90962128 2.46941901
O 11.68949258 4.31794965 3.27848861
O 9.61361923 5.90091649 4.63317182
O 8.95452199 3.90285163 5.41743352
O 9.37675856 8.11440365 3.11858460
O 9.25343706 8.81463787 5.25347273
C 8.43336481 5.44407826 1.08876994
H 7.... |
KIRFUO | 9.315 | C 7.03753285 6.02641062 0.90378806
H 6.59527932 5.04212177 0.71707048
H 6.41476580 6.78247090 0.42523673
C 7.12470502 6.27995568 2.42326591
H 7.01212857 7.35377989 2.60897162
C 8.45863648 5.87177046 3.00461974
C 8.68633999 6.10134360 4.35788008
H 7.90100335 6.54699817 4.95150905
C 9.88993562 5.76388724 4.94345273
H 10.... |
ASAXUP | 8.23443 | S 1.51128406 2.88720684 23.07504363
N 6.09139179 3.72754394 18.50598593
N 4.38256595 3.71167497 20.76707044
N 2.42776812 2.89119962 21.70668919
N 10.50383851 3.68214331 11.78633338
H 10.59179854 4.66931525 11.60421294
O 11.13103653 1.60083332 11.18665088
C 7.68373056 3.87939508 15.02552983
H 7.65776622 4.97309124 14.95... |
DITYAG | 9.12044 | Cl 0.57313998 1.64433310 4.66650336
C 5.05220315 1.27281697 4.92997918
C 4.39435751 2.35186721 5.51889341
C 3.02000239 2.46587867 5.43749039
C 2.28858655 1.49716640 4.76475322
C 2.92199722 0.41518379 4.17116367
C 4.29515627 0.31198227 4.25724111
C 6.52902966 1.07894767 4.96870362
C 7.33287034 2.09957877 5.74805611
C 8.... |
NOTGEL | 10.39801 | S 5.22686325 4.28146379 2.96480532
O 6.40992224 4.72959497 2.31040171
O 4.35681898 3.37720839 2.28728458
N 4.30091273 5.59511448 3.39284417
H 3.37491603 5.26642773 3.62232341
N 5.69416595 3.60507414 4.42125479
C 4.84289911 6.54501522 4.36775733
C 5.39807226 5.79521004 5.59742481
H 5.96846795 6.48683359 6.21698400
H 4.5... |
YOLWUS | 7.66272 | O 14.14981810 -2.65026333 14.44746975
H 14.69742942 -2.15127233 13.80338840
O 16.78487970 -0.07806849 12.87423041
N 14.95144994 -1.93785047 12.02108392
N 15.71618678 -1.20050131 11.20353735
H 15.64820189 -1.30391183 10.19006211
N 17.12971608 0.13598806 9.33131340
N 17.94876302 0.93962047 8.64342230
N 18.78260762 1.6892... |
WIGYOB | 8.22899 | C -0.08197114 5.61009177 5.75665180
C 1.05207810 3.97474041 4.70636296
C 1.80142039 2.87378768 4.35794171
C 2.01794212 2.63662191 2.99650485
C 1.48662227 3.49478741 2.03338713
C 0.73162478 4.60456267 2.38957166
C 0.51793661 4.83920979 3.73060849
C 3.04401312 1.22123246 1.37449942
H 2.12906999 1.02081715 0.80795731
H 3.... |
CEPQUK | 8.33322 | C 1.21429515 5.60752369 5.35798142
C 0.00681773 6.40169798 5.03279214
C -0.43766172 7.60783677 5.53180550
H 0.12326659 8.13196884 6.28948622
C -1.62715465 8.11961073 5.02106670
H -1.99925246 9.06373794 5.38950186
C -2.34105354 7.43974824 4.04668915
H -3.25962453 7.86314918 3.66919314
C -1.89344400 6.22126590 3.54439146... |
AZEHOD | 8.97703 | O -0.73957567 2.08487884 8.21134083
O 0.76773390 -0.80015217 4.93392589
N -0.25339785 1.60505415 7.17622529
N 0.72943241 1.48598561 5.13574785
C 0.28420872 2.46963786 6.09420827
C 0.49422088 0.20304517 5.55447354
C -0.12760874 0.35047522 6.86179099
C 1.31784505 1.78254027 3.85934097
C 1.45186140 3.31671949 6.62233560
C... |
WOGTES | 7.32177 | C -4.03840720 3.17605934 1.46648013
C -5.06630024 3.21545647 2.40958474
H -5.06608135 3.98141386 3.16966410
C -6.11485434 2.31627177 2.34200836
H -6.90825936 2.36409017 3.07376433
C -6.15308741 1.35973355 1.34172261
H -6.96966216 0.65429822 1.29701055
C -5.14729706 1.32135281 0.38894147
H -5.17938770 0.58546515 -0.4012... |
CILVEA | 6.8804 | S 4.04595770 3.28468371 2.13183298
O 3.70786292 1.30887415 9.89615238
N 3.89625266 3.79769357 4.98707602
C 3.90637801 5.13184196 4.79361847
N 3.96326038 8.22423573 3.23921172
C 3.85972519 5.95996503 5.95804192
H 3.86530516 7.02987924 5.81903662
N 4.07239815 5.66266837 1.12640692
H 4.06657703 6.66964830 1.12857699
H 4.1... |
DASQET | 7.9675 | C 2.09614283 -10.17903904 -9.31985260
C 4.70074152 -8.67631982 -12.30085167
C 3.83089864 -9.22077269 -11.26586231
O 6.69534300 -7.47771743 -13.87975984
C 4.17907940 -10.32736910 -10.48651262
O 1.54179240 -11.65926662 -7.68747684
C 6.14769426 -8.50249231 -14.21632015
C 3.32073905 -10.80580206 -9.51876285
N 1.19436384 -1... |
EPAJEL | 8.39281 | C 0.14121161 3.02643832 5.25390181
C -0.03495308 2.13440196 4.21775564
H -0.07925006 2.45581540 3.19089805
C -0.15757132 0.79249156 4.54906901
H -0.29618769 0.06966245 3.75937502
C -0.10726856 0.36099594 5.86820911
H -0.20621228 -0.69262138 6.08210785
C 0.06471265 1.25356698 6.91165349
H 0.10172980 0.92679633 7.9374892... |
LARZIQ | 9.98168 | C 3.74472860 2.41689971 9.31332520
C 2.44818567 2.71440041 8.89155557
O 2.18061057 2.73464299 7.52616270
C 1.58572301 1.54730424 7.04633692
H 2.23987463 0.68126941 7.19838043
H 1.42488725 1.69549860 5.97979994
H 0.62700013 1.34704341 7.53574132
C 1.44113456 3.03204210 9.80170214
C 0.08140431 3.44077826 9.31852065
H 0.1... |
End of preview. Expand in Data Studio
About the FORMED dataset
The FORMED dataset combines top-down mining of 117K synthesized molecules with a bottom-up fragment assembly strategy, uniting two key approaches in molecular design. Each molecule includes optimized 3D structures and electronic properties, and this hybrid framework facilitates rapid prediction of ground and excited-state properties across p-block organic compounds.
Dataset curation and model development
The BIOINF595 final project aimed to predict the HOMO-LUMO gap, a key electronic property, using 3D molecular structures from the FORMED dataset. Detailed procedures are provided in the following files and scripts.
FORMED repository structure
raw
- XYZ_FORMED.tar.gz : xyz files representing 3D coordinates of each molecule
- formed.csv : molecules with molecular property columns
formed (curated version of the raw dataset)
- formed_xyz_test.csv : name, HOMO-LUMO gap, xyz
- formed_xyz_train.csv : name, HOMO-LUMO gap, xyz
scripts
- st1_download_datasets.py
- st2_dataset_curation.py
- st3_random_split.py
- st4_model_training.py
- st5_huggingface_upload.py
model results
- unimol_predictions_GradientBoosting.csv
- unimol_predictions_RandomForest.csv
- unimol_predictions_UniMol.csv
- unimol_model_scores.csv : Comparison among three models
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