15581854 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 17 8 8 8 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 2 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 13 6 10 15 29 15 6 7 8 9 15 19 20 11 21 12 22 13 14 12 23 24 16 17 25 18 26 18 27 28 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 2.4666 0.2913 -3.3215 -3.2539 -1.725 -0.5386 -2.1139 -2.563 -0.1903 1.5825 -2.2145 -1.0283 2.6669 1.749 -2.9457 3.9568 3.0389 4.1428 -1.228 -2.6981 -3.4915 0.7239 -2.8676 -0.7585 0.902 4.8273 3.1839 5.1471 -3.8594 -0.5358 -0.4559 -2.9551 -1.3443 0.3925 0.5895 -0.9689 1.4743 1.8681 -0.3977 2.7528 2.9497 -0.4251 -0.3112 -1.7416 -0.3643 -0.2503 -0.2767 -1.5657 -0.8817 1.3354 2.0408 3.5948 3.9449 -0.2999 -0.3845 -0.1845 -0.23 -3.4562 2.6002 0.5261 -0.4078 1.1906 -0.4545 0.2523 -0.9284 -0.7256 0.6878 0.0307 -0.29 0.4168 0.8905 -1.3415 0.0754 0.3629 -1.8689 -1.0167 -1.1719 -1.8531 -1.2731 1.2489 -0.4999 0.7581 -2.0208 1.0137 -2.9432 -1.4276 0.2417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EDC29E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.2409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 11725188515886128947 11582403 64 15898894552688023936 11640471 11 17750523866738372628 12173636 292 17978509737282957405 12363563 72 18267571584811728463 12553582 1 18336825415725158427 12714826 92 18408326592443671011 12788726 201 18260550000672227745 13009979 54 17823683188786355138 13296908 3 18059851766381990558 13538477 17 18188767232658958936 13583140 156 17772726348494193794 13764800 53 18270403767655722125 14115302 16 17969483949446013093 14787075 74 17827354694329424968 15279307 12 17970908856080282683 15669948 3 18261952946975142961 16752209 62 18335411357745606027 16945 1 18339638915361129229 17357779 13 17987782108060490589 1813 80 18198355133162264431 18186145 218 12252171918922378638 18222031 100 18129096908766848847 200 152 17385726927927249722 20645476 183 18045220449303460429 21061003 4 16630529526963309560 21452121 199 18120644984073790149 21639500 275 15936415541735914668 23419403 2 17758354794377605485 23493267 7 18269274560634331802 23557571 272 18201715137469852504 23559900 14 18199743649271571862 23598288 3 18114742634083913635 23598291 2 17459463347498405986 23598294 1 18408605833625996411 2748010 2 18200010963103115849 4921388 177 18199199403320437204 576247 118 18268158715446434659 5902787 121 18265606761716856347 603831 33 17967250931403253770 6049 1 17847058874538152224 621550 5 17488486185479635962 633830 44 14332838387674519568 7615 1 17676478411543324136 77492 1 17749387018991118624 81228 2 18271803471996820681 88987 49 18266447724919146016 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.69 6.75 2.62 1.67 3.41 0.58 0.55 -2.39 -0.77 -4.35 0.15 1.78 -0.31 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 754.22 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 36 38 52 50 57 40 26 23 46 45 49 20 5 64 67 62 70 56 72 47 63 14 32 59 8 4 42 6 43 39 13 71 65 29 18 48 55 51 53 10 66 9 35 24 44 28 61 3 34 33 69 60 2 22 37 7 25 31 15 54 58 27 11 68 12 30 41 21 19 17 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.08 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 -0.15 2 -0.17 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.08 7 0.2 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 15 anion 6 10 13 14 16 17 18 rings 6 5 6 8 9 11 12 rings 18 0 0 0 0 0 0 0 1 1