70357188 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 8 8 7 7 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 15 15 17 17 18 18 18 19 12 37 16 5 7 8 16 38 39 6 20 21 9 22 23 11 24 25 10 14 13 26 27 12 15 12 16 18 28 29 17 30 19 31 19 32 33 34 35 36 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 2.8167 1.6716 -0.4689 1.1781 -1.6709 -2.834 -0.0088 0.3553 -3.1534 1.4941 1.0906 1.7993 -4.329 0.0858 2.3171 1.3452 0.9097 -4.6254 2.0269 -1.5048 -1.958 -2.6222 -3.7199 -0.858 0.3479 -3.3876 -2.283 -5.2227 -4.1067 -0.7742 3.1988 0.6736 -4.8805 -5.4706 -3.7615 2.6708 2.9448 0.8933 1.3265 0.8792 3.5393 -0.3282 3.4239 -0.7263 -0.9454 1.0478 -1.2752 0.2997 -0.869 1.4537 0.5708 0.0473 -2.6581 -1.8333 2.9026 -3.6038 1.2662 -3.1913 -1.6035 0.0683 -1.783 -1.2286 1.7305 1.1634 1.14 0.5888 -0.212 -0.8049 -3.0482 -1.5427 -4.661 2.1309 1.0645 1.53 -3.9225 1.8424 2.8622 4.4121 1.2952 -1.233 -1.0536 1.0197 -1.776 -0.8121 -1.2417 -0.4504 0.0214 0.2861 -0.3037 0.4208 0.9657 -0.5209 0.9008 -0.2385 0.0931 1.8248 0.8023 -2.4112 -2.4782 -0.138 -1.3935 -1.1146 -2.2733 -0.6432 0.6213 0.3863 1.6186 -1.0577 1.4675 0.0151 1.2038 2.4903 2.4433 1.2817 1.2965 1.8162 1.1958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043190C400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.6619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.545 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18340482279560810130 11086676 242 18125720084760453435 11640471 11 17917990603197657467 12403259 327 15071112028296402013 12553582 1 18194113023649370887 12633257 1 17967812777750209523 12954195 1 17327752098352021244 13140716 1 17830427829133724178 13583140 156 18408329874342049731 13965767 371 17702659922241545995 14790565 3 18336831978530346660 14955137 171 18340218422471466426 16945 1 18119218857431412590 20510252 161 16462192436919565356 20739085 24 18337673023114650448 21041028 32 18049721815331591326 21427221 339 18059575729050213035 21524375 3 18127128808474494149 21665062 11 18269567035375741657 2255824 54 18410299124677785447 2334 1 17252278300095283254 23558518 356 17980762962830131734 2748010 2 17904723797070499142 31174 14 18259988150262342143 350125 39 17830161764463001590 352729 6 17617072038776429846 474 4 18339639044605358307 539174 4 18272354387393602865 59444896 2 13071157358792410324 6786 2 17394498921903654605 6992083 37 17914313715992539207 7097593 13 18339925922698497651 81228 2 17255094776196513198 8509985 295 17977402538259593033 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 369.31 5.57 4.42 1.48 9.2 2.63 0.02 -1.67 -3.7 -3.99 0.11 0.87 0.22 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 771.676 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 10 11 18 6 12 20 13 19 7 17 5 15 8 4 9 21 3 1 14 16 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 10 0.03 11 -0.12 12 0.05 14 -0.15 15 -0.15 16 0.62 17 -0.15 19 -0.15 2 -0.57 3 -0.84 30 0.15 31 0.15 32 0.15 36 0.15 37 0.45 38 0.37 39 0.37 4 -0.8 5 0.37 7 0.51 8 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 6 3 7 8 10 11 12 rings 6 8 10 14 15 17 19 rings 19 0 0 0 0 0 0 0 1 5