9486922 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 16 8 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 26 27 27 27 9 11 10 20 27 28 8 9 10 9 15 28 48 49 13 29 30 11 12 14 31 32 33 34 17 18 16 19 21 24 22 35 23 36 25 37 22 23 26 38 39 40 41 42 43 26 44 45 28 46 47 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 11 1 10 12 31 14 2 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 2.344 -0.5331 -5.7568 -8.3568 1.8146 4.1359 -8.8181 1.9967 2.8855 0.548 0.6882 -0.3506 2.0461 -1.7732 5.0327 5.4673 -2.4153 -2.4371 5.4808 -4.4443 6.3575 -3.7607 -3.7826 4.9982 6.3712 6.8095 -6.5615 -7.986 1.1641 2.9245 -0.1869 2.8759 1.1213 2.1791 -1.8931 -1.93 5.1474 6.7071 -4.2711 -4.2706 5.6245 3.9702 5.0486 6.7234 7.5023 -6.5443 -6.2285 -9.8044 -8.4846 -0.8869 1.5935 0.188 -0.3227 1.603 1.0581 -0.5686 3.0309 0.7519 1.0297 -0.4315 -1.2606 3.7893 -0.8798 -0.0108 -0.3667 -0.9101 -0.4995 -0.7082 -0.1639 -1.4291 -0.5496 -0.1389 0.3706 -1.7705 -2.1309 -0.0609 -0.3256 3.4053 3.1978 -2.324 3.4433 3.6518 4.8599 -1.2086 -0.4706 -0.4337 -1.7237 -0.571 0.1815 0.1497 0.0901 1.4536 -2.3167 -2.9584 0.8189 -0.9519 -0.7621 -0.5637 0.0749 0.4996 0.3583 0.8037 0.4665 0.3488 -1.4375 0.6832 0.3203 0.3965 0.1695 0.0574 -0.6271 0.1372 0.1719 -1.1016 1.3636 -1.0172 1.2901 0.2849 -1.2582 1.4381 -0.9428 -2.3132 1.1335 -0.1406 -0.7935 -0.3665 1.289 1.2408 -0.1071 -1.2524 -1.1971 -0.4444 2.2686 -1.978 2.2875 -2.2442 2.3971 -1.8586 -3.1847 -2.5614 -2.1577 2.0037 -0.2624 -1.4464 -1.3417 -1.2985 -2.3961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0090C24A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6618 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11815890163487071938 10050765 1 18194681707805839547 10258939 38 12247411072424298379 11135609 127 17386294319821075684 11181472 205 15069165772830304223 11638347 137 14261355734975367966 12236239 1 17346318224117626947 13782708 43 18042977647515150875 13914758 101 17917715673925199081 14068700 675 18202847629993622872 14170010 4 18272367585479826993 14251757 52 15719392858260621877 15183329 4 18343589533479722371 15419008 47 17821721728909962413 15849732 13 17561360677954881839 1813 80 18272098188763847812 18222031 100 18272939319438005648 18335252 114 18411129260668630597 20567600 234 13830128391184383234 21267235 1 18412826854944866602 21521721 280 8430306940140176102 21781051 124 18041288741725294875 21792934 111 18339631288148032672 21792961 116 17968097469768551338 221357 26 18408039606581249845 22224240 67 9223225248000281965 23559900 14 18335982081320782257 23569943 247 17486511303546445286 23576562 1 18192158302480668357 249057 25 17632588175480038857 249057 3 18343016714266890263 3044373 193 14333411168475713472 3103668 31 18189893115450210853 335352 9 18412263947819902982 34797466 226 12175622897605905978 4325135 7 9583517629105575786 4625314 4 18337949095982767511 54076057 255 15647057087949977260 58902169 19 18201711899739569997 59682541 35 10159687011328538645 59755656 520 18187357762565218259 9663363 56 18411414000078780058 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 22.35 2.31 1.41 33.96 2.76 0.39 -10.4 4.92 -3.96 -0.17 -0.7 -0.15 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1166.548 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 19 15 7 1 11 6 12 10 14 16 2 18 20 17 5 4 13 8 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.24 10 0.62 11 0.12 12 -0.18 14 0.03 15 0.18 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.34 28 0.57 3 -0.36 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 48 0.37 49 0.37 5 -0.42 6 -0.63 7 -0.8 8 0.3 9 0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 9 10 11 rings 6 14 17 18 20 22 23 rings 6 15 16 19 21 25 26 rings 28 0 0 0 1 1 0 0 1 2