54001117 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 8 8 7 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 2 3 3 4 4 4 4 5 5 5 6 6 7 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 8 9 7 14 7 8 20 21 6 8 10 9 11 9 12 22 13 23 13 24 25 15 16 17 26 18 27 19 28 19 29 30 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 0.8768 1.0485 -1.3637 -0.3344 2.1955 2.2564 -0.2906 0.9099 1.0353 3.3768 3.4912 4.6054 4.6627 -2.5585 -3.2938 -3.0096 -4.4803 -4.196 -4.9314 -1.1166 -0.5293 3.3635 3.5603 5.5183 5.6199 -2.951 -2.4443 -5.0529 -4.5473 -5.8551 2.7242 -2.6505 -1.3908 0.6933 0.7823 -0.6127 -0.739 1.4961 -1.43 1.5297 -1.2562 0.8853 -0.5053 -0.653 -0.5913 0.0171 0.1407 0.7491 0.8109 1.2512 0.7322 2.6157 -2.3397 1.4691 -1.0051 -1.1106 -0.0256 0.1888 1.271 1.381 -0.248 -0.1058 0.1989 -0.5163 -0.072 -0.0121 -0.1036 -0.257 -0.0832 0.0257 0.1361 0.1761 0.2294 0.152 -1.0317 1.289 -1.0785 1.2423 0.0586 0.0023 -1.5944 -0.019 0.1864 0.2494 0.3461 -1.9229 2.2164 -2.0001 2.1277 0.0224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0337FDDD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.8082 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 17822011969514133597 10906281 52 18337967770088951188 11089746 13 17775281690557368632 11132069 177 18335415794367350738 11471102 20 18409726261971318062 12236239 1 17917709085376872783 12507557 5 18409449219638220817 12670546 56 17846493738188115856 128620 24 10303814280609483681 13140716 1 18264212580729964081 13675066 3 17749112209460785979 14004511 7 18342742927059631881 14178342 30 17763167434814527968 14790565 3 18119256301294727772 15081414 286 18411709776806248740 15196674 1 18410011074026958222 15375358 24 18187082840948348467 15653759 3 16877663478620924953 15848702 151 17845941723411451414 1601671 61 18334579074877911180 18186145 218 18411144648966564390 19489759 90 16200433559120434539 200 152 18131062749678409135 20645477 70 18336540538791250150 20739085 24 18334587823678878732 21033648 29 17749373880765782029 21267235 1 18411427184789712494 21421861 104 17898004625425611818 231179 274 18040991838972335615 23184049 59 18409732871957673962 23402539 116 18201431493761212086 23402655 69 18272650181880910406 23557571 272 14548747205108369859 23559900 14 18059856225128042104 296302 2 18409450297295294783 335352 9 18410009945099471238 3472631 163 16558479587048162633 34797466 226 15841551932959160048 34934 24 18336819896929033610 4072396 5 18261938675157657666 474 4 18411419531331928027 5104073 3 18336826489007540570 633830 44 18272942630219474742 8272917 22 18342460287899267239 9971528 1 18273216370334501428 9981440 41 17263263537600733601 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.29 9.94 1.98 0.93 2.99 0.08 -0.09 1.65 -0.68 -1.35 0.1 1.08 0.06 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 830.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 4 0.12 5 0.09 6 0.09 7 0.39 8 0.42 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 14 15 16 17 18 19 rings 6 4 5 6 7 8 9 rings 6 5 6 10 11 12 13 rings 19 0 0 0 0 0 0 0 1 3