53359 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 16 9 9 9 8 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 1 1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 19 21 21 21 22 22 22 24 24 24 17 20 20 20 14 24 23 38 23 17 21 22 10 11 13 12 15 16 17 14 20 18 25 18 19 26 19 27 28 29 23 30 31 32 33 34 35 36 37 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 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 2.9947 -3.9609 -4.3694 -4.6248 -3.1328 3.6346 5.8945 3.1963 -0.0236 -1.3506 1.017 -2.3912 0.2237 -2.1272 -1.598 0.753 2.4101 -0.8222 -0.552 -3.8134 4.6055 2.6905 4.795 -3.4489 1.2232 -2.5271 1.5558 -0.6098 -0.7524 5.0809 5.1248 3.2141 1.6192 2.8956 -4.5252 -2.9212 -3.1756 3.784 -1.0587 -1.581 0.3975 0.0027 2.4028 1.986 1.8114 -0.564 -0.3756 -0.7979 -1.3177 0.1444 0.9765 1.4836 -2.1499 -2.657 -0.9585 1.8989 -3.0723 -0.2536 -0.1835 -0.4988 1.2911 3.0738 1.349 -2.6425 -3.3895 2.9405 -4.1163 -0.7307 -0.4478 -1.2528 -0.6848 0.4937 3.2652 4.0318 2.4887 2.9419 -2.1267 0.4167 1.2058 -0.9174 -0.4457 0.1681 0.0668 0.5866 -0.3234 -0.071 -0.28 -0.1145 -0.6119 -0.4027 0.2174 0.0082 -0.5289 -0.651 0.2564 0.1458 0.458 1.9596 0.2119 0.772 -0.8132 0.4318 0.047 -0.8766 0.4815 -0.3592 1.3859 2.5555 2.0342 2.3717 0.7919 0.7976 1.6565 0.0072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000D06F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.3916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18338504301767367074 10366900 7 18059564832391122593 10411042 1 17617097348734316658 10498660 4 18337954463420737108 1100329 8 18118968237257195421 12236239 1 17385444332597201174 12390115 104 18270695185513624992 12403259 415 18337961086449815454 12403260 363 18267006298164028458 12553582 1 18262533528439311879 12596602 18 17313377972119176152 12633257 1 18337376241264913040 13140716 1 18191877931811978355 13224815 77 18338233756690828127 13583140 156 16878216532663877669 13965767 371 17679300759102660204 14178342 30 18191307078991832833 14739800 52 18194942232459595480 14787075 74 18201432610162662405 14790565 3 18410297994880405516 15196674 1 18410008806569211996 16945 1 17254553799639039791 1813 80 16299508259337048258 18186145 218 17987523610673815055 20510252 161 18341896272798990849 21756936 100 18270951445354135996 23227448 37 18340766065314042694 2334 1 17975985581034833895 23402539 116 18338788017820395535 23557571 272 18341621438411250164 23559900 14 18126003763493373422 2748010 2 17975137544000321879 350125 39 18410575110897697577 474 4 18196928881575815152 5104073 3 18262239898013960264 6333272 397 18409726253450065550 633830 44 18128533760717034628 7097593 13 17245809469225281658 7808743 9 18339077194227037424 90316 7 17313662629408508573 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 453.35 9.52 3.09 1.21 4.34 0.13 -0.1 5.45 1.24 -1.14 0.24 0.83 -0.17 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.997 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 11 14 3 10 9 12 13 4 15 5 7 6 1 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.38 11 0.09 12 -0.14 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.35 18 -0.15 19 -0.15 2 -0.34 20 1.16 21 0.36 22 0.3 23 0.66 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 38 0.5 4 -0.34 5 -0.36 6 -0.65 7 -0.57 8 -0.66 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 7 1 1 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 23 anion 6 9 10 11 15 16 19 rings 6 9 10 12 13 14 18 rings 24 0 0 0 0 0 0 0 1 1