53301937 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 40 41 42 43 44 45 46 16 16 8 8 8 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 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 20 21 21 22 22 23 23 24 24 25 25 26 13 17 19 18 40 18 20 17 19 39 19 20 41 9 10 14 15 11 27 28 12 29 30 13 31 32 13 16 35 36 37 33 34 38 17 18 21 22 23 24 42 25 43 26 44 26 45 46 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 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 40 41 42 43 44 45 46 1.757 -0.9949 0.2938 2.0313 -2.6681 -0.3927 -2.6839 5.7553 5.7353 4.4391 4.5506 3.2201 3.2889 5.9392 6.9461 1.8683 0.9729 1.4465 -1.3267 -3.2719 -4.7565 -5.4525 -5.455 -6.8472 -6.8495 -7.5456 6.6707 5.6866 4.3482 4.4764 4.4558 4.7459 7.8967 6.8764 6.8482 6.0293 5.0979 6.9839 -0.8044 0.0228 -3.3044 -4.9271 -4.9582 -7.3894 -7.3938 -8.6314 1.8697 3.0011 -1.9405 -2.9965 -1.1376 0.4543 1.0777 -0.24 0.9259 -1.0636 1.8901 -0.1985 1.1316 0.301 -1.1635 -0.6114 0.4143 -1.9372 1.4536 -0.137 -0.1599 -1.0226 0.6803 -1.045 0.658 -0.2046 1.4974 0.5005 -1.7228 -1.7096 2.5121 2.5638 -0.6241 -1.5669 0.9083 -0.5201 0.9225 -2.0118 -0.4751 -2.8503 1.8417 -1.682 1.3388 -1.7162 1.3053 -0.2233 -0.609 0.8679 1.1607 0.1448 -0.5155 -0.082 0.2486 0.0746 -0.9552 -0.0266 -0.778 -0.1539 -0.5199 1.5067 -0.2427 0.0487 -0.1648 0.4276 0.3095 -0.1402 -0.1203 -0.9671 0.7465 -0.9471 0.7667 -0.0801 -0.9069 -1.9676 0.8455 -0.9142 -1.6757 0.065 -0.1642 -1.2591 1.582 2.2271 1.8288 0.45 -0.1141 1.4079 0.4973 -1.6529 1.4524 -1.6067 1.4482 -0.0629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.4857 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.966 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18051695447324629592 10299344 5 18342460352887713765 10411042 1 17973721373567617434 11135926 11 18408597046619378599 11315181 36 17560802148287673073 11524674 6 15698281127491310285 11578080 2 12469792882857605110 11646440 116 18413112774975469209 11719270 70 18407755928544928626 11991303 11 17023195971334629554 12166972 35 18114184146401689804 12236239 1 18343585152787309845 12516196 113 18202562891268716337 12788726 201 17846225397901904865 12838862 33 18338780278452507233 13533116 47 18409730651918556960 13692114 37 18341322405165992194 13862211 1 18411982464010625484 14068700 675 18343022189817832512 14251764 18 18273217508980902125 14394314 77 18271248227536865585 14464042 87 18343025475440926961 15119646 104 18408887313077015619 15131766 46 15287916021006369262 15183329 4 18333449846160021111 15419008 47 16153421766321966301 15439362 3 17975414925726363909 15537594 2 18272928328463935559 15927050 60 17552073322226376324 16993438 75 17897455114789785779 17492 89 18124596375382091526 18681886 176 18411694396717993152 19319366 153 18261385650542029963 19377110 9 18340487768344300969 20028762 73 18343021090796406070 21033648 29 12757725286973954092 21267235 1 18411143515068733516 21315763 178 18343299254474150295 21521721 280 18336550516190124360 21623969 137 18114195141944663843 22224240 67 18410851079783876506 22956985 138 17536016776559874306 23035841 295 18272653450335107341 23522609 53 18126596541863465705 23559900 14 18263078989280992881 23569917 315 18335705997225172314 23569943 247 17767417781896912462 255183 451 18124318199542190446 3004659 81 18333448750611285076 335352 9 18333739014330754470 34797466 226 16702304577000079056 397830 11 14907317806755062855 4073 2 17894919580592669515 4098825 35 17677042444097861021 4325135 7 18411419501040277775 4340502 62 17095523993687607699 5283156 175 18342458123319723589 5486654 2 18411422829813992302 58260988 393 16558754469107174928 59755656 215 18335987488953671902 59755656 520 17385720335511679723 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.2 19.84 2.35 1.01 17.17 0.26 -0.1 -3.32 1.22 -1.11 -0.3 -0.23 0.1 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1080.186 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 26 13 10 23 27 17 14 3 15 24 2 22 5 20 9 21 16 7 6 25 8 18 4 11 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.08 10 0.18 11 0.18 12 -0.18 13 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 39 0.37 4 -0.57 40 0.5 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.49 7 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 3 4 18 anion 3 8 14 15 hydrophobe 5 1 12 13 16 17 rings 6 21 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings 26 0 0 0 0 0 0 0 1 11