60191170 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 8 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 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 29 30 31 31 31 13 43 14 18 27 31 8 10 14 11 15 18 18 23 46 9 11 32 10 12 33 13 34 35 36 16 17 37 38 15 39 40 19 41 20 42 21 44 21 45 22 26 47 24 25 27 48 28 49 29 50 30 30 51 52 53 54 55 56 57 58 1 1 2 2 1 1 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 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 5 9 11 32 1 1 9 8 10 12 33 1 1 10 5 13 9 34 2 1 22 21 47 26 50 29 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 50 51 52 53 54 55 56 57 58 -4.8104 -1.6717 2.9504 6.164 -1.2773 0.8861 2.8654 -0.6403 -2.0557 -2.4465 0.0191 -2.8232 -3.6941 -1.0044 0.1776 -2.9656 -3.3775 2.2983 -3.6624 -4.0742 -4.2169 -4.9422 4.1092 4.5292 4.9143 -5.1938 5.7541 6.1392 -5.9367 6.5592 7.4269 0.0523 -2.0247 -2.3395 0.5675 -0.6124 -3.6933 -3.8603 -0.2048 0.8528 -2.5706 -3.2774 -5.6021 -3.7654 -4.5055 2.3397 -5.2958 3.9068 4.6308 -4.8395 6.7634 -6.823 -6.2625 -5.2978 7.5206 7.5938 8.2458 7.4247 2.2603 4.1394 2.4367 -2.6848 2.5891 1.5862 0.5733 1.4258 1.0682 2.5405 0.6154 -0.0473 2.8383 3.2201 2.626 -0.0067 -1.1003 1.5859 -1.0193 -2.1128 -2.0723 -3.1287 -0.0729 -1.0727 0.2912 -4.3646 -1.7085 -0.3446 -5.4236 -1.3443 -3.2931 1.7191 0.8772 3.1799 -0.2271 0.1974 2.4854 3.9211 2.1582 3.4406 0.7964 -1.1407 2.494 -0.9699 -2.9017 0.2312 -2.8866 -1.3618 1.0408 -4.6653 -0.0651 -5.7269 -5.0815 -6.3014 -1.7972 -4.0455 -2.5696 -3.8207 1.2407 -1.1311 -1.2634 1.444 0.5204 -0.6638 0.1203 1.1201 1.6225 1.3696 0.0271 0.8951 0.5754 -0.6607 -1.4207 -0.4919 1.6229 -0.6531 -1.1512 0.9634 -0.4236 -1.112 -0.0864 0.791 -1.1658 -0.6242 0.5889 -1.3677 -1.3724 -0.4904 1.1773 1.9205 2.7073 2.2548 0.4505 -0.7505 -0.4569 0.5395 -2.3345 -1.6977 -1.1031 2.7041 0.7268 -2.2327 1.5726 0.9177 -2.1122 1.6346 -1.8943 0.3571 -2.2118 -0.8068 -2.3597 -1.5089 -0.7071 1.955 1.2517 0.2174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039671C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.5246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.133 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18337953501474624399 11135609 149 17697292360574107551 11497681 19 18342181124442870804 11524674 6 17702379555028995517 11763715 3 18187944892672944068 12166972 35 18116994584079400271 131258 38 17478033317018130526 13583140 156 16199867259367173252 13782708 43 18131353008111829082 13828863 39 9799423247437799159 14068700 675 18341895246671117531 14344974 204 18341610379151376030 14347332 77 18409730672760546518 14565420 104 9510368233428413991 15219462 58 15408965473185999985 15250474 111 18262516984157066858 15803439 3 17246923287657906197 16120349 67 11963655691090698815 17492 89 18269556198756872921 17857418 61 18261959549078342296 19315092 285 17987521583728658144 19841028 212 18126283279949698759 20775438 99 17830163967881900050 20843269 155 18411979191536072974 208703 8 18271810189115000366 21133410 171 17318401602023980650 21360442 33 17835509798223180783 21703447 108 18267860760870808776 23559900 14 18407760331076798440 25019877 29 17538847984119562997 3504750 166 18046619011504608626 397830 11 18201423767806000802 4015057 19 17313684706400525232 4017518 198 17760361093928930693 44062 13 18337676304448987648 46194498 28 15504083287211129342 484985 159 18410568458140484551 5080951 261 18270665468534547556 5081480 168 14996577234170769997 5085150 59 18059288769300454711 5104073 3 18202004322250684720 559249 180 18336550400379020785 6058803 2 18266200463663413165 6201320 77 17243886724743342635 6691757 9 18059021558263633713 7970288 3 18198061584932816639 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 17.2 5.96 1.61 24.66 3.66 -0.15 24.9 0.06 -9.19 1.45 -0.15 0.04 -5.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1288.07 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 7 40 12 23 5 3 25 37 20 8 35 4 33 34 38 14 6 15 28 24 19 30 18 22 29 31 36 17 11 26 32 10 9 16 2 13 39 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.03 22 -0.18 23 0.12 24 -0.15 25 -0.15 26 -0.29 27 0.08 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.28 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 55 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 23 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 31 3 3 0 1 1 0 0 1 4