70288903 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 8 8 8 8 8 8 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 2 3 3 4 4 5 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 14 15 15 16 16 18 18 18 19 20 20 21 21 21 22 22 22 23 23 8 18 14 17 11 21 15 19 17 19 8 9 13 10 12 24 11 25 12 26 16 27 15 28 29 30 31 17 32 33 34 35 20 22 23 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 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 13 7 27 16 32 17 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 -2.464 1.5006 -7.0386 5.0141 1.0913 5.4481 -3.0412 -3.403 -4.0227 -4.7463 -5.7277 -5.3659 -1.6293 2.8782 3.6242 -0.6647 0.7223 -2.9342 5.814 7.2222 -7.9893 7.565 8.1468 -3.7561 -5.0992 -6.076 -1.4129 3.2604 3.0371 3.4952 3.2302 -0.8655 -2.0551 -3.4185 -3.5699 -7.9929 -7.842 -8.9798 7.2998 7.0278 8.6355 9.1904 7.9042 1.8108 -0.8323 0.4963 -0.2943 -1.5956 1.8034 -0.4871 0.8286 -1.4721 1.1591 0.1739 -1.1417 -0.8617 -1.1631 0.0317 -0.6956 -1.1036 3.1232 0.69 0.2078 -0.56 -1.1781 1.0603 -2.5021 2.1594 -1.9554 -1.3223 -1.4059 -2.0622 0.898 0.2967 -0.2585 3.7742 3.1666 3.5179 -0.9782 -1.3286 -0.1254 -1.3151 -1.9221 -1.3878 0.7683 2.0651 0.0464 1.1332 0.1762 0.3353 -1.0087 -0.5074 -0.3576 -0.0676 -0.4683 0.1118 0.0015 -0.2885 -0.5516 1.006 0.444 0.3645 0.0459 0.3449 -0.1581 -0.2128 0.0488 0.2404 -0.6785 -0.6935 0.3389 -0.3883 -1.5126 2.0039 0.3979 1.1042 -0.5443 1.337 0.3986 1.3265 -0.4551 -0.9635 0.8151 0.2184 1.2939 -0.357 0.1411 -0.7429 -1.0079 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043086070000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.3021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18410009940287590826 10595046 47 18336542733609144330 106641 1 16588027930861782427 10670039 82 18412822456951609784 10730089 173 18341894086660591520 10968037 39 18408601466530563791 11045977 3 12179852718969627830 11315181 36 18040435508344356243 11524674 6 15841548600264973367 11991303 11 17346312756561437566 12516196 113 11818990782140870638 12596602 18 17748821883010198475 13668630 136 14045740439379052508 13885169 127 10447658984762561179 14123256 10 18410293618281584105 14251752 14 18059855056902049626 14251764 18 18334011701297676198 14251764 46 16200433580695679670 14933364 13 18411138043718235178 15183329 4 17775573035621866634 15961568 22 18410295787340861020 18006028 8 11241969287012055638 18335252 98 18411142442066004995 19611394 137 18116444811359761427 20281389 69 18335416868647368416 21095086 128 15985099730813138255 21267235 1 18341049705471234987 21792961 116 17704077261576280890 22224240 67 15936127482500694546 2297311 6 18060418023745112057 23198884 109 18407760339708067034 28498 318 11743845750424083883 335352 9 18341041975073427917 34797466 226 18060425715836399532 4073 2 17967537908850736890 4197921 191 18334014974300476744 4325135 7 18409166614853022117 54446538 1 18408603665332442196 5486654 2 18410570700050544363 5758199 1 17676487254886521498 59682541 35 16081374080636269944 59755656 520 18040430018865066370 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 438.11 24.53 2 0.81 24.33 1.42 0.04 2.83 -2.02 -0.98 0.02 0.42 -0.13 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.95 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 10 3 1 19 43 24 26 28 12 45 40 31 17 2 5 23 47 7 29 9 8 34 30 38 35 13 37 14 44 18 32 15 22 21 39 46 36 48 41 42 25 33 6 27 16 4 11 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 -0.18 14 0.28 15 0.28 16 -0.14 17 0.71 18 0.28 19 0.71 2 -0.43 20 -0.12 21 0.28 22 0.14 23 -0.3 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.36 32 0.15 4 -0.43 42 0.15 43 0.15 5 -0.57 6 -0.57 7 0.03 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 7 8 9 10 11 12 rings 23 0 0 0 1 1 0 0 1 1