41316082 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 9 8 8 8 8 8 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 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 7 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 30 30 30 31 31 32 33 33 33 34 34 34 29 12 13 17 23 16 51 28 33 28 8 9 10 35 11 14 36 12 37 38 13 39 40 15 16 41 42 43 44 21 22 17 19 18 20 20 24 23 28 25 26 45 27 46 30 31 47 32 48 29 49 29 50 52 53 54 32 55 56 34 57 58 59 60 61 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 7 14 11 36 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 59 60 61 -3.8772 -2.7647 3.3514 0.0735 -0.3936 -0.7068 -1.6056 -1.0626 -0.8004 -3.0688 0.421 -1.3887 -3.54 -1.8223 1.3008 0.9457 2.6675 2.3281 1.1592 3.2277 -1.9137 -2.4252 2.4305 2.8606 4.6164 -2.6078 -3.1192 -0.0394 -3.2106 2.9638 4.2413 5.1148 -1.5754 -1.7802 -1.5119 -1.3105 0.2384 -0.8727 -3.149 -3.6636 -0.8596 -1.2911 -3.4875 -4.583 -1.4473 -2.3953 2.2338 5.3082 -2.6787 -3.5907 0.4838 2.8861 4.0166 2.4085 4.6364 6.1854 -2.4363 -1.4595 -0.9139 -1.885 -2.6738 4.2525 -1.8334 -1.3276 2.324 -3.4371 -2.357 -0.196 0.1077 -1.2605 -0.5695 0.3148 -1.4611 -0.8064 1.2264 -0.5943 1.4484 -0.3375 1.6962 -1.8107 0.7902 1.2347 2.2401 -2.2124 2.8272 1.0131 2.257 3.2623 -2.5233 3.2708 -3.3702 3.0481 2.1453 -4.2138 -5.1479 0.6503 -0.7919 -0.938 -2.1749 -1.4859 0.2202 -2.2706 -0.5597 0.1087 -1.1386 0.4525 2.2806 3.5758 0.3184 2.2641 4.0511 2.7215 -3.2048 -3.5454 -4.28 3.9311 2.3264 -3.5433 -4.7935 -5.8058 -4.5804 -5.7623 -2.5194 3.4768 -1.0896 1.3478 -0.5856 -2.5943 1.4717 0.1049 2.1793 1.432 0.1165 3.5657 2.8569 -0.6035 -0.4951 0.7564 -0.4444 0.7999 -1.214 0.189 -1.9954 0.1411 -1.5503 1.4374 0.2177 -2.6426 -0.506 -1.5512 -1.8979 -2.2843 1.4656 0.8587 -0.8086 0.365 2.0485 -0.4596 2.2772 1.5866 0.836 0.9736 4.0785 4.1826 3.4588 2.8512 -2.5878 1.2246 1.914 -0.2509 -3.7263 0.0729 2.1319 -3.3632 -2.0411 -2.0358 1.9603 0.8854 -0.9058 -1.7307 0.4897 1.2956 0.2243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02766EF200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.3078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.946 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17911557407913942292 11227688 84 17194066413536547879 11421498 54 15292044574777643735 11443803 9 17762568024293750781 11513181 2 16771017529370131719 11578080 2 18045530567390960548 11582403 64 17972845160607958004 11720765 8 16753498628146607932 12156800 1 16976672331390559947 12788726 201 17684893137002074490 13009979 54 15575286518007456008 13140716 1 17408835132692354290 13583140 156 18041825325285877744 13911987 19 17910137723717650574 14468879 13 18337377292793831341 14713325 29 18122604305362697700 14747281 78 17981624679288795356 15219462 58 17244389179675808144 15324884 4 18263939768876544828 17974551 9 17750506287505964794 20600515 1 17606141690858376977 22182313 1 18338809935402367140 23419403 2 18195268653382587696 238 59 18057875866524686684 3380486 145 18120658195540574019 35225 105 17678708289780653151 376196 1 18046043996165854165 392239 28 16553990516725695714 4340502 62 17415588607497646627 469060 322 17832144192449257466 5080951 261 17842536716742289424 550186 7 18041002868760010320 57527295 17 17402612948755902477 9981440 41 18268968960768992800 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 658.1 7.24 5.9 3.21 7.5 2.61 -1.38 -4.76 -1.93 -4.22 3.73 -3.43 0.36 5.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1453.59 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 5 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 0.5 11 -0.14 12 0.28 13 0.28 14 -0.14 16 0.08 17 0.14 19 -0.09 2 -0.56 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.19 3 -0.28 30 0.18 31 -0.15 32 -0.15 33 0.28 35 0.45 4 -0.53 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.45 55 0.15 56 0.15 6 -0.57 7 -0.96 8 0.79 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 cation 1 7 donor 5 3 15 17 19 23 rings 6 11 15 16 17 18 20 rings 6 14 21 22 26 27 29 rings 6 18 20 24 25 31 32 rings 6 2 7 9 10 12 13 rings 34 1 1 0 0 0 0 0 1 2