42601085 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 16 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 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 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 28 30 30 30 23 24 29 30 6 9 12 6 8 33 7 9 7 11 10 31 32 14 13 34 35 17 18 16 36 19 37 38 15 39 16 20 40 21 41 22 42 43 44 45 46 47 48 23 49 23 50 25 26 27 51 28 52 29 53 29 54 55 56 57 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 3.1945 6.5245 -4.027 -1.9436 -3.4379 -2.6738 -2.338 -0.5002 -4.4473 0.0039 -1.0188 -4.8831 1.519 -5.8363 -6.6831 -6.1901 -0.5707 -0.1815 1.9988 -8.1515 0.7146 1.104 1.552 4.1956 4.1253 5.0481 4.9077 5.8306 5.7603 6.4041 -0.2642 0.024 -2.3939 -0.5049 -0.2701 -4.479 2.0313 1.7951 -6.1897 -6.8867 -1.211 -0.5161 1.5271 3.083 1.7662 -8.7308 -8.4345 -8.4444 1.0467 1.7364 3.4715 5.1157 4.804 6.4929 7.0809 6.7295 5.3929 3.0214 -1.3937 -0.5429 -1.6305 1.6137 -0.5083 0.825 -1.6591 0.7752 -3.0964 1.3488 -1.6354 -3.1778 0.9922 -0.0577 -1.4258 1.67 1.5379 -4.6207 0.103 2.1801 2.0482 2.3691 1.6923 0.4217 1.9258 -0.6154 0.8885 -0.382 -2.6672 -1.1415 -1.1733 -2.5415 -3.6074 -3.6385 -2.6323 -2.6455 -2.6836 2.0116 -2.2536 1.5282 1.2937 -5.175 -4.6558 -5.1301 -0.3143 1.1559 -0.4117 2.4237 2.1926 0.2182 2.9093 -1.5769 1.0762 -3.3523 -2.6299 -3.075 -0.8627 1.2984 0.1211 -0.2804 0.1442 -0.0984 -0.0796 -0.5187 0.2629 -0.6167 -0.2663 0.2005 -0.8195 0.5022 0.5823 0.4257 -1.5476 0.8333 -0.8473 0.8313 -1.7294 0.6513 -0.6301 -0.2115 -0.7827 0.8676 -0.2752 1.3753 0.8038 0.6662 -1.4538 0.3096 -0.2636 -1.4441 0.2977 0.0792 -0.0095 -1.7581 0.6166 0.4937 -2.4151 1.8387 -1.6649 -0.9934 0.0933 0.0007 0.9361 1.7526 -2.7356 1.5239 -1.6275 1.326 -0.7663 2.216 1.1875 -0.379 0.7715 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A0A7D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.4823 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10939801 23 18337669828345089592 11578080 2 16517632674262639183 11719270 70 18412266151143303095 12236239 1 17968942036775820077 12422481 6 18334576849567536212 12925494 130 17980757143139337712 13383668 262 16665467754450982503 13533116 47 18334296513111437912 13551218 46 18334573568333964708 1361 2 18410295809153157938 14028597 1 17488759912604448915 14347424 109 18412261770219373056 14394314 77 18270678791470644569 14725015 67 18261952939002835226 15183329 4 18340498845418735293 15264996 154 18044104454066936658 15419008 42 18117825608790527893 16994733 274 14907913656511282931 1813 80 17313099787251691668 19315958 150 18343017839891200472 1979834 28 17846222137937012742 20028762 73 18343866628028161246 208703 8 17606098621306362106 21130935 74 18336830913404058337 221357 26 10809332331434925648 23569943 247 17749665178200382505 3004659 81 18337964475464524324 3680242 22 18410298012444721122 4073 2 17824831289031406488 4093350 32 17060070190116389039 4340502 62 18202285818216798252 5265222 85 18124046877403567316 5385378 56 18342748399206643891 54039377 194 18114461159808952946 56633871 153 18410567380093539670 59755656 215 18411426111765216125 6679774 75 18335971047529434434 86090 222 18270412603010501734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.42 18.12 4.18 1.2 12.4 4.06 -0.12 3.08 8.66 -5.04 -1.39 -1.05 -0.3 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1281.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 23 9 17 20 12 5 25 4 22 2 11 27 29 16 24 19 21 28 13 3 18 15 30 26 14 10 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.2 11 0.05 12 -0.18 14 -0.11 15 -0.14 16 -0.15 17 -0.15 18 -0.15 2 -0.36 20 0.14 21 -0.15 22 -0.15 23 0.1 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 0.33 30 0.28 33 0.4 36 0.15 39 0.15 4 -0.85 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.07 7 0.17 8 0.37 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 19 hydrophobe 1 2 acceptor 1 4 cation 1 4 donor 3 3 5 9 cation 5 3 5 6 7 9 rings 6 11 17 18 21 22 23 rings 6 24 25 26 27 28 29 rings 6 3 9 12 14 15 16 rings 30 0 0 0 0 0 0 0 1 1