53301900 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 62 63 64 65 66 67 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 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 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 26 27 27 27 28 28 28 29 30 32 32 32 33 33 33 34 34 34 35 35 36 36 36 11 13 31 35 36 8 9 11 11 12 13 31 32 59 10 16 14 37 38 13 17 15 39 40 18 19 23 24 20 41 21 42 25 43 26 44 21 45 46 25 26 28 29 47 30 48 49 50 29 30 31 34 51 52 53 54 33 55 56 35 57 58 60 61 62 63 64 65 66 67 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 62 63 64 65 66 67 1.4218 2.4157 -5.4234 -5.7481 2.9247 1.872 -4.7626 3.6357 3.1339 3.4619 2.0301 0.9236 2.5442 2.402 -0.499 4.5239 4.1538 3.1095 1.0145 5.2134 5.0284 1.0421 -1.392 -0.9275 2.4296 0.3347 -3.1422 0.3147 -2.7135 -2.2492 -4.5199 -6.0716 -6.3757 0.176 -5.397 -4.8844 4.2089 2.7678 1.089 1.1092 4.7595 4.024 4.1871 0.4436 5.9031 5.5652 -1.0726 -0.2525 2.9918 -0.7464 -0.682 0.8338 -3.3923 -2.5486 -6.8265 -6.1033 -6.3612 -7.3952 -3.9903 1.1568 -0.3612 -0.3796 -4.3724 -5.4427 -3.8507 -4.952 -5.1983 1.3718 3.5736 2.2925 -3.0953 0.3992 2.4766 1.0099 0.4438 -0.7403 1.5243 1.4104 3.5269 2.6172 -1.9642 3.0991 -0.5761 1.5894 -3.1286 -1.9355 -0.5132 0.5696 -4.2362 3.0758 2.7251 -4.2646 -3.0715 2.3043 -5.4504 2.6785 2.3279 1.8891 0.4893 -0.8153 -5.4921 -1.9289 -4.182 -0.9111 -0.5016 3.7846 4.4433 -1.4235 2.4275 -3.1811 -1.0416 -1.3066 0.6217 3.3631 2.7508 -5.167 -3.0362 -5.4902 -6.3541 2.6625 2.077 1.2394 0.3414 -0.6563 -1.1402 0.6545 -5.4978 -6.3955 -4.624 -1.6403 -2.1409 -3.9367 -4.4405 -5.0471 -2.4694 1.502 -0.7629 0.2708 -1.0024 -0.4815 1.0524 0.2327 -1.8956 1.0989 -1.3939 -0.8436 0.741 -1.426 -0.6253 0.6183 2.3186 -1.1277 -1.2851 1.8322 2.6824 -0.5479 -1.6967 0.6484 -0.6886 -0.846 -0.2207 -0.0778 -1.4943 0.8506 -0.0094 1.3753 0.6508 1.4419 1.0034 0.5753 -2.0303 -2.9022 -1.8974 -0.2714 -0.0089 2.9984 -1.2552 -1.5179 2.1054 3.6248 -2.6949 1.4986 -0.4631 -0.7395 -0.5351 -0.4208 -2.3431 1.8639 1.1158 2.46 -0.4351 0.8919 1.6055 1.9292 1.7474 1.8126 0.7431 2.0781 0.312 1.6364 -0.015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D528C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.3189 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 17829614217022446208 12422481 6 18341893026141097801 12758862 65 17701826479548623734 13561361 72 18410576214551032531 14705955 166 16260315303659244282 15320291 9 17546729717680766911 17909252 39 17906739102789118138 19315092 285 17628620973695669265 19611394 137 16970812703868716906 20764821 26 18191046627969999159 20775530 9 17617954525373903501 23572383 38 18336823083673694901 24941158 1 16414661287900535214 325973 47 16611114681917824359 392239 28 17703491243095231792 437795 96 18409164403530803791 44426695 316 17412771744316857219 50080093 196 18126279981609994735 50742298 180 17899416669308531003 59444896 2 17534066543838067852 6176135 31 18411707612527619987 86090 222 18341058427732252834 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.44 12.71 7.84 2.11 18.69 10.59 0.3 1.59 7.13 1.63 -0.25 -2.32 -0.67 3.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1507.537 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 386.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 26 48 50 28 55 65 51 66 68 25 40 58 38 57 61 27 67 37 18 69 46 23 60 32 19 5 53 52 14 11 59 43 3 8 70 33 56 42 47 2 17 29 49 30 41 45 24 54 63 13 21 36 22 64 12 20 34 16 15 4 39 44 6 35 9 7 31 10 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 0.09 11 0.69 12 0.44 13 0.54 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 0.54 32 0.3 35 0.28 36 0.28 4 -0.56 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 53 0.15 54 0.15 59 0.37 6 -0.42 7 -0.73 8 0.12 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 donor 6 14 18 19 22 25 26 rings 6 15 23 24 27 29 30 rings 6 5 6 8 10 11 13 rings 6 8 10 16 17 20 21 rings 36 0 0 0 0 0 0 0 1 2