70585623 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 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 9 10 8 27 11 28 17 29 18 30 17 18 9 11 19 20 21 12 13 22 23 15 17 14 24 16 18 16 25 26 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 8 2 9 11 19 3 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 1.0301 3.6852 5.395 -0.003 -2.9485 1.2852 -4.6854 3.224 1.7293 -0.2645 4.0082 -0.656 -1.1965 -2.5199 -1.9796 -2.9116 0.3005 -3.4925 3.4262 1.3736 1.5339 3.8741 3.7048 -0.8675 -2.3182 -3.9385 3.5099 5.8673 0.6462 -3.6123 -0.0686 -0.8441 -1.3683 3.5805 -2.8484 2.6764 -1.5291 -0.7024 -0.9997 0.2085 -1.6756 1.5077 -0.8289 -0.5671 1.7695 0.7321 2.6053 -1.648 0.3348 -0.9461 -2.0058 -2.7078 -1.598 -1.8295 2.773 0.9572 -1.7578 -2.0028 4.3156 -3.5703 -0.7127 -1.2778 0.8412 0.832 -0.2842 -0.808 0.3555 0.0678 0.1067 -0.3625 0.9383 -0.0397 -0.3309 0.0234 0.3148 0.3462 -0.0671 0.0568 0.3552 1.1438 -0.2833 0.5979 1.987 -0.5978 0.5591 0.6221 -1.5611 1.4068 0.8063 -0.2587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04350D1700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.7754 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.032 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18053924188372137234 10989021 7 18339928215883972997 11265709 11 18409730664080837267 11578080 2 17750495395205184348 12553582 1 18411428314429752847 13140716 1 18413107238509709056 14081887 123 18268982095068556114 14420673 8 17475229103608069354 14787075 74 18187926252777706680 15042514 8 18266462005643129203 15375462 189 18113907026283758179 16945 1 18196664994606141757 18186145 218 12324250446752337534 18222031 100 18272933846885085167 200 152 17530964648982752858 20510252 161 17840021840885206456 20600515 1 18198632037893319661 20645477 70 18122058965129020527 20671657 53 18334012826109667863 21339142 51 18337100160239800269 21452121 71 18335711592901738111 21501502 16 18268160910465185009 21650355 55 18339637841455476233 2297311 6 18342466889912724238 2306618 200 17823972334221163284 23366157 5 18116720814041993997 23402539 116 18340758252389145223 23419403 2 18191278641713069613 23557571 272 18058182639196134214 23559900 14 18338226154445785376 2748010 2 18342444950539391573 3071541 250 18340216305026066509 43471831 8 17691120861040598241 5493415 88 18410007762675790253 5902787 121 18410296929696185630 7364860 26 18126008401651637053 81228 2 18124889957681400197 8863177 126 17680444526506543011 90316 7 18265054630749286256 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 329.35 7.88 3.35 0.86 6.47 2.41 -0.04 -7.53 1.58 -1.23 0.32 0.6 0.02 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 686.876 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 30 29 15 26 23 25 31 24 33 17 8 27 12 21 32 10 2 19 11 28 20 3 6 18 7 9 14 22 34 4 13 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.36 10 0.08 11 0.28 12 0.09 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.63 18 0.63 2 -0.68 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.5 3 -0.68 30 0.5 4 -0.65 5 -0.65 6 -0.57 7 -0.57 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 6 17 anion 3 5 7 18 anion 6 10 12 13 14 15 16 rings 18 1 0 1 0 0 0 0 1 1