60193745 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 16 8 8 8 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 18 18 18 18 19 19 20 20 20 21 21 23 24 24 24 25 25 26 26 27 27 29 29 31 31 32 33 33 33 28 31 22 25 58 30 33 12 16 24 14 15 22 17 23 50 28 32 10 11 12 13 15 36 37 14 34 35 38 39 17 19 40 41 42 43 17 25 44 20 21 22 45 23 26 21 46 47 48 49 27 28 51 52 53 54 29 55 30 56 30 57 32 59 60 61 62 63 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 16 5 17 25 44 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -4.1388 5.3487 -4.0217 0.529 -1.8461 3.1598 -1.9736 -4.1363 0.5635 1.2443 1.679 -0.4524 -0.195 2.582 2.1904 -2.4992 -1.5703 5.0781 0.2515 6.4927 5.3522 4.5442 -0.8831 -1.9869 -2.9775 1.5043 -0.8237 -3.4023 1.5788 0.4304 -5.5633 -5.375 -0.6837 2.3145 1.2392 0.506 1.8369 -0.521 -0.0531 3.3719 2.0259 1.6414 2.6896 -3.3873 4.7359 7.0958 7.0549 5.1462 5.1779 -2.9307 -1.6769 -1.3514 -3.3932 -2.18 2.4167 -1.7534 2.5489 -4.3197 -6.4411 -6.1157 -1.1614 -1.3626 -0.4197 -3.7259 -1.9976 0.7339 6.112 -1.625 -1.9686 2.0873 -1.9336 -0.5667 -0.9919 -0.3973 -1.6674 0.7394 -1.6244 -2.1864 -0.3156 0.8067 -2.4759 2.0559 -2.112 -1.376 -2.1266 2.8733 -2.0724 -0.2158 2.6424 4.2357 -2.4762 4.0034 4.7874 -3.5398 -2.5444 6.8619 0.4608 -0.1718 -1.2097 -0.1531 -1.5814 -2.6757 -1.4267 -2.4977 -3.104 -2.3588 -0.2139 -3.429 -1.5679 -2.8023 -1.5721 -0.3517 2.4118 -1.299 -2.948 -1.1714 0.0841 2.0537 4.7907 4.4449 0.7811 -4.1458 -2.2228 6.8944 6.5011 7.8924 0.1101 -1.3328 -2.4097 0.8556 -0.6716 -0.5366 -0.3272 1.973 -0.6475 0.6851 -1.721 -1.1668 -0.4534 -1.8348 0.541 -0.9008 -0.5716 0.9382 -0.0992 1.2818 1.9215 -0.4136 -0.0369 0.71 -2.3541 0.1862 0.2802 1.0271 0.5051 0.5488 1.0469 1.9827 0.8843 -1.474 -2.7009 1.4617 1.0733 -2.2605 -1.0117 -2.5668 -2.1928 0.3064 1.4971 -0.2628 1.331 0.5656 1.8994 2.9665 1.6153 -0.3495 1.4222 0.8978 -2.6931 -3.0431 0.1661 0.303 0.7201 -3.334 0.8741 2.7022 -0.1008 1.6645 1.144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BD100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.6991 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.145 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18050565145023711064 11297750 10 18115018732083420887 11488393 25 18121210137250222237 11578080 2 17895470427433473413 12293681 160 17831549030515475437 12293681 4 18265893566558025279 12788726 201 17977928116947866155 13140716 1 18410863126644902220 13540713 4 17897988352406534807 140371 6 18267299829287590548 14444916 359 17616819172914773672 14790565 3 16904111934765523280 15219462 58 18124866872997666790 15775530 1 18189885603873065717 16114785 44 17909265780541513097 17980427 26 17695073592699807151 19611394 137 18262793086467352898 20101258 96 18341334409466981478 21049683 118 17116606876037182144 21304303 282 17759225311254867292 21639891 77 18333727992626800135 21796203 349 18120118270644057138 21987483 16 16179906441709987433 22182313 1 17825374439865893631 22956985 138 17972875045164632746 23845131 108 17400647025806796944 244849 19 17898554622428042535 283562 15 17834945378989718549 3380486 145 18198882872741483414 3418910 222 18335144185985800780 376196 1 16965977451256175477 4058900 60 17330297454742982809 469060 322 18267604449901686122 5171179 24 18263917908094654327 6086070 43 18339651122354438855 6376802 137 18187367623351000106 79837 15 17760656866846618170 9896288 288 18122343480784672058 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.44 10.57 8.25 1.87 2.36 19.12 -0.43 -19.27 4.88 1.75 3.88 -0.82 -0.96 1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1393.403 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 5 35 38 34 32 15 33 18 45 36 26 46 29 47 40 19 21 13 22 7 24 42 12 41 3 20 27 39 1 17 4 23 8 11 43 16 9 25 6 31 44 30 14 28 37 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.08 12 0.27 13 -0.18 14 0.3 15 0.3 16 0.45 17 -0.33 18 -0.1 2 -0.57 20 -0.2 21 -0.2 22 0.63 23 -0.15 24 0.45 25 0.28 26 -0.15 27 -0.15 28 0.2 29 -0.15 3 -0.68 30 0.08 31 -0.11 32 0.08 33 0.28 4 -0.36 45 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.81 50 0.27 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.66 60 0.15 7 0.03 8 -0.57 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 5 1 8 28 31 32 rings 5 7 13 17 19 23 rings 6 19 23 26 27 29 30 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings 33 1 1 0 0 0 0 0 1 1