1084673 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 33 34 35 36 37 38 39 16 8 7 7 7 7 7 6 6 6 6 6 6 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 16 17 17 18 18 19 20 21 22 23 24 24 25 25 26 23 26 22 8 9 27 9 11 13 21 34 15 22 35 16 21 11 12 10 14 18 17 15 28 14 16 29 19 20 19 30 20 31 32 33 36 23 24 25 37 26 38 39 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 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 33 34 35 36 37 38 39 -6.4461 -3.6314 1.0256 1.5542 5.8931 -3.8297 7.3781 -0.1709 2.0246 3.419 0.1858 -1.4941 5.1723 3.813 -2.487 6.1215 -0.8246 4.348 -2.1603 5.708 7.2046 -4.3112 -5.7802 -6.68 -8.0072 -8.0249 1.1333 -1.6482 3.1189 -0.5809 4.0335 -2.9438 6.4222 5.521 -4.4991 7.978 -6.4485 -8.9035 -8.8895 2.2197 1.6402 0.1581 -1.963 2.327 -0.6469 0.8371 -0.4973 -0.7596 -0.3949 -1.8195 -0.0606 1.1916 0.8956 -1.0261 0.2765 -2.7762 -1.3351 -2.3604 -1.0155 2.0657 0.6385 0.7463 -0.2092 0.2803 1.5878 1.143 0.9858 1.6443 -3.8152 -2.3362 -3.1002 -1.7527 3.2014 -1.3925 2.809 -1.2089 -0.2963 2.2023 0.3654 -0.3724 -0.1382 0.2635 0.4698 0.0699 -0.2477 0.0006 0.0273 -0.0607 0.2506 -0.069 0.2017 0.308 0.1271 -0.2445 0.4454 -0.5121 0.3798 -0.6107 0.1857 -0.1718 -0.1269 -0.4382 -0.2681 0.1652 -0.3422 -0.268 0.6745 0.6424 -0.8005 0.5305 -0.9634 0.8157 0.2431 0.3157 -0.7824 -0.4566 0.3731 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00108D0100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.7299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.037 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967533476000654305 10369192 42 18342737399948471197 10411042 1 17760650670127636771 10835480 77 18342458179571153376 11408170 108 12685083775321674081 11409948 41 16056337020958676396 12539765 74 18059301967850811807 12838862 33 18262220184615679277 12925494 130 18194962070328420800 13248334 5 18050004390237531795 13540713 4 15265626681674148847 13540713 5 16010742643247923566 13668630 136 11455882560473339029 13673619 4 11312057643019128707 14251757 52 18335699433786227840 14257110 125 18409165498383064675 14394314 77 18340493253793998081 14556957 393 15554180262435301361 14849402 71 18412828006223715521 14933364 13 18341895182114583413 15064981 194 18268165320784492949 15183329 4 16415482640551085025 15690457 1 11097860705176091337 1577012 14 18410567375840672719 15778101 99 18409167744187126650 16126227 98 18410857681317265955 16989713 51 17273405287718021231 1754911 235 18343014477079364461 18006028 8 9151170952835009851 18603816 31 12685102527312431737 18608769 82 18410295856957012987 19301679 30 13985203468522198712 19611394 137 17968955218187941451 20157964 124 18272654528562095166 2026 5 9655036445783956668 20281389 69 18114178609913856117 20554085 129 17988347227147138970 20721686 124 18059577932353645622 21033648 29 18270107050494089272 21150785 3 16988562415810228589 21298829 104 18410578366483031277 21424621 283 18335421244818123147 21521721 280 18411985737197698595 21585482 111 18263363578109617005 22224240 67 17967813843113309147 23559900 14 18271801380199931336 24771293 8 18407761430830597381 306946 40 17095514047893966637 335352 9 18410578362694161246 34797466 226 18060423486452999894 3627633 1 17760369190270461331 4073 2 18260833734327729442 4093350 32 17775568611341283004 4258327 124 17823153357014711532 4340502 62 16225767393635614211 445580 167 18343293782838822405 465052 167 7853571322862008050 5104073 3 16082226266783217908 5385378 56 18040995098948017898 5470011 282 14333406787709824144 5718773 13 9079106757416660281 5758199 1 18408042888669084227 59682541 35 18040725762487284969 59682541 52 16630808794659197846 5969126 39 18124592239988494807 59755656 520 18335414673787757287 6327066 14 18411134736651563199 636775 72 18340484564499885424 9961470 85 18122339340235978713 9980921 177 18263907909800602488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.14 23.96 2.51 0.69 10.15 0.32 0 -17.64 -1.53 -0.46 0.43 -0.02 0.03 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1147.432 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 13 7 10 2 12 14 8 15 5 9 16 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 0.05 11 0.23 12 -0.15 13 -0.15 14 -0.15 15 0.12 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.04 22 0.71 23 -0.05 24 -0.15 25 -0.15 26 -0.11 27 0.27 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.27 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.03 6 -0.55 7 -0.57 8 -0.15 9 0.13 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 3 3 4 9 cation 3 5 7 21 cation 5 1 23 24 25 26 rings 5 3 4 8 9 11 rings 5 5 7 13 16 21 rings 6 10 13 14 16 18 20 rings 6 8 11 12 15 17 19 rings 26 0 0 0 0 0 0 0 1 14