101366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 16 5 15 10 16 15 5 7 17 18 19 20 8 9 11 21 22 23 12 24 13 25 12 13 14 26 27 28 15 29 30 31 32 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 11 6 26 14 15 29 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -3.4016 5.2515 -2.7379 -5.6502 -4.7757 1.3266 -7.1278 1.613 2.3594 3.9648 -0.0485 2.932 3.6784 -1.1456 -2.4971 6.2587 -5.4218 -5.4037 -4.9926 -4.9604 -7.4022 -7.7325 -7.3845 0.8445 2.1544 -0.1702 3.15 4.4316 -1.0913 6.1289 6.3131 7.2204 0.3206 0.9521 -1.8696 1.1508 -0.0794 -0.3906 0.8042 0.9537 -1.284 0.5114 -0.862 1.4048 -0.833 -0.0814 -0.6835 -0.0142 1.8866 1.6357 -0.5532 -0.7997 0.3542 1.706 0.0986 1.681 -2.3352 -1.9352 2.4523 -1.5798 0.9898 -0.4361 -0.7887 0.5095 -0.0634 -0.0374 0.2531 -0.2208 -0.0336 0.104 -0.1852 0.3412 -0.1808 0.0087 0.1538 0.2934 -0.2285 0.0363 0.093 -0.3338 0.5595 -1.173 0.9309 -0.8393 0.7742 -0.3225 -0.9818 0.5862 -0.3696 0.2856 0.4833 -0.4554 -0.1226 -1.3362 0.4387 -0.3296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00018BF600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.7088 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 18187367635961133197 10354089 29 16298386864022178484 106641 1 14418143932405947757 11089746 13 17918270965356137657 11471102 20 18343302565751536538 13167372 99 18200033928789113625 13533116 47 17917147187152881923 14251764 18 18334572447658769363 14252887 29 12540683804927445928 15048467 5 18334013899693437652 15242439 84 18343866636348504866 15501527 16 18408042910154496105 15716309 27 11169912792649006385 17834072 33 18131064961597272015 17834072 8 18273217495215175180 17834076 25 18410573985167288413 18222031 100 13614238183084424530 200 152 17632859736901830115 20281389 69 18040994033685150541 20645477 56 18260828202952482215 20645477 70 18130791101265735798 20735858 18 7997971246232757892 21150785 3 15841547487683761345 212847 35 18335138691699099904 221357 26 18202562847870890825 22224240 67 13767930143150107865 22289505 5 18343301448875715588 23218964 4 18410855460444666432 23402539 116 18272928353653211126 23402655 69 18343581854099387198 23559900 14 18273208733518827913 293599 30 18407759231516788147 29717793 49 16845298228539230620 300161 21 18342452651336404570 335352 9 18411982464474602614 3545911 37 18410856568599002313 4072396 5 18341321229040642370 4073 2 18041284364873999890 4214541 1 18411138069477541459 42788 4 18410012143389282479 4325135 7 18272083925535933495 465052 167 8646773300659624216 5104073 3 18262233429893582378 542803 24 17095242535769056734 59682541 35 8141792868935486460 59755656 215 18412268298648102238 59755656 520 17530961402109024203 633830 44 18115019839805070614 8272917 22 18200877279386727343 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.66 16.01 1.39 0.64 14.53 0.14 0 -5.31 -2 0 0.07 -0.05 -0.01 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 631.265 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 10 14 4 13 5 7 11 3 8 9 6 15 2 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.43 10 0.08 11 -0.18 12 -0.15 13 -0.15 14 -0.14 15 0.71 16 0.28 2 -0.36 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 5 0.28 6 0.03 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 2 acceptor 1 3 acceptor 1 7 hydrophobe 6 6 8 9 10 12 13 rings 16 0 0 0 1 0 1 0 1 1