60058230 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 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 22 22 23 24 25 25 25 27 27 27 28 28 28 29 29 30 31 31 32 12 40 14 41 16 45 20 21 23 53 26 30 58 13 27 28 26 54 55 12 13 14 33 20 21 16 34 15 35 17 19 36 18 37 20 23 21 26 38 22 25 39 24 29 24 30 42 43 44 46 47 48 49 50 51 31 52 32 32 56 57 1 1 1 1 1 1 2 2 1 1 2 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 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 11 12 14 13 33 2 1 12 1 11 20 21 1 1 13 9 11 16 34 1 1 14 2 15 11 35 2 1 15 14 17 19 36 1 1 16 3 13 18 37 3 1 18 16 21 26 38 3 1 19 15 25 22 39 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 1.5228 -0.2883 1.8207 0.7288 3.5764 -1.3095 4.6985 -3.179 1.2973 5.5131 1.0382 1.4756 1.1541 -0.3999 -1.2891 2.3224 -0.9361 3.4374 -2.8059 0.4516 2.8936 -3.4573 -1.7048 -2.9489 -3.5387 4.5999 0.8832 2.6769 -4.61 -3.6115 -5.2555 -4.756 1.7283 0.2157 -0.8972 -1.0397 2.7274 3.8252 -2.9349 1.8053 0.1914 -3.4522 -3.1287 -4.6063 2.5432 -0.1628 1.4929 0.9311 3.4183 3.0161 2.7121 -5.0119 -0.481 5.4057 6.339 -6.1451 -5.2677 -3.7727 -2.8346 -2.1045 1.5519 -1.3944 -1.7577 0.5414 0.651 2.3579 1.4571 1.4879 -0.6817 -1.4282 0.8678 -1.0813 -1.6476 1.3114 -0.9668 0.2669 -1.5989 -1.268 -1.037 -0.3078 -0.0596 0.4041 -2.7812 0.8043 2.8567 1.3318 0.1503 1.5774 1.3093 2.0221 -1.0286 1.2245 -0.2323 -2.7145 2.2874 -0.0038 -1.6928 -3.2696 -1.7239 -2.7583 -3.7341 -2.7727 1.9209 2.947 3.4926 3.2757 1.9409 0.2966 1.6898 -0.4015 0.1426 1.6074 1.9017 1.6554 2.9293 3.1202 -0.1402 -2.6725 1.1834 2.3971 1.2255 2.5443 1.9274 2.1443 -2.3826 -0.055 -1.2013 0.0884 -1.0436 -1.6763 -0.544 -0.1371 0.7459 -0.0664 -0.8652 1.2088 0.4958 -0.3999 1.3668 0.7096 -0.2086 0.7124 -2.3632 -2.8427 -1.0614 1.1091 -0.6411 0.4423 -1.9814 -0.5995 -2.16 -0.4433 -0.4196 -1.0511 -1.9517 0.6828 -3.4281 0.8836 -0.5605 -0.4557 1.7188 -2.0479 -1.7134 -3.3751 -2.3189 -2.9256 -3.8813 -1.9078 2.8551 -1.057 0.3645 -1.1587 0.7539 2.2532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03946A7600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.0741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17197429832696532009 10863032 1 17988923362248822466 10906281 52 17603874438026439476 11370993 70 17917990555736752509 11640471 11 18411709776663453555 11961588 58 17417230126417050225 12236239 1 18411129242839843219 12422481 6 18044633349054479656 12467345 10 18336539495446422019 12597179 24 10589745574112075542 12633257 1 17095241449168821428 12788726 201 16916792817016023153 12969540 114 14189281712655689186 13140716 1 16081376305334429251 13224815 77 16559040376337283199 13583140 156 18187372051535511265 13911987 19 14476392828809436360 13965767 371 18049733914491906001 14739800 52 17916561212301378274 14790565 3 17896889948796334692 15163728 17 17631748092081250016 15238133 3 16588591877100008085 15295992 7 16443069413251952509 1601671 61 18114180856851743076 17349148 13 18114741667304802451 17980427 23 18409728503796859133 20511986 3 18339622500106686312 20715895 44 17836926703622988481 20739085 24 18114461172097729862 21033650 10 17202222732667144073 21304253 335 18408885113879998844 21731516 1 10807387243308642421 22149856 69 17772779129937664267 22182313 1 17274279338408841823 23419403 2 17833550098770253790 23557571 272 18129946796826451919 23559900 14 17416967210195187182 44802255 64 15982009171490926244 474 4 17967534592665679763 513202 73 17462275834276865554 6669772 16 12966542263641901654 9981440 41 17105095487252610397 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.63 9.22 2.79 2.44 0.83 0.21 0.2 3.98 -2.39 0.17 0.87 -0.2 0.56 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1322.34 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 17 18 13 12 10 6 8 3 11 15 5 16 4 14 9 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.68 10 -0.8 12 0.4 13 0.27 14 0.28 15 0.14 16 0.28 17 -0.12 18 0.12 19 0.14 2 -0.68 20 0.49 21 0.45 22 -0.14 23 0.05 24 0.03 26 0.57 27 0.27 28 0.27 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 4 -0.57 40 0.4 41 0.4 45 0.4 5 -0.57 52 0.15 53 0.45 54 0.37 55 0.37 56 0.15 57 0.15 58 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 1 donor 1 10 donor 1 18 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 16 18 21 rings 6 11 12 14 15 17 20 rings 6 15 17 19 22 23 24 rings 6 22 24 29 30 31 32 rings 32 8 6 2 0 0 0 0 1 175