54452434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 16 8 8 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 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 7 24 6 8 5 21 6 7 14 15 16 17 18 9 10 11 19 12 20 13 22 13 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 5 4 6 7 14 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 4.7697 -2.775 -0.8019 -4.0415 -3.1093 -1.7088 -3.2344 0.4953 1.0384 1.2738 2.36 2.5953 3.1384 -3.4001 -1.4398 -1.7114 -4.2724 -2.6128 0.4772 0.8554 -4.9278 2.7726 3.1902 -3.0187 0.2313 1.7863 -0.343 -1.0217 -0.3981 -0.9473 1.1231 -0.2085 -1.1284 0.8481 -0.9917 0.985 0.065 -0.6719 -0.7683 -2.0333 1.4233 1.62 -1.9817 1.5677 -0.6923 -1.7197 1.8131 3.0738 0.7761 1.4019 -1.0108 0.5295 -0.3547 -0.0928 -0.2307 -0.5943 0.3026 -1.0668 0.7272 -0.6422 0.2549 -1.3767 0.9559 -0.2494 -0.4101 -0.9825 0.6715 -1.7652 0.3026 1.421 -1.0188 1.1165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033EE0D200000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.4108 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17167860885253677022 10465860 228 18269278967360636634 11471102 22 17240767263460587252 12162725 195 18409452492150151061 12251169 10 18186799205450243543 12932764 1 16272207457878829871 13675066 3 18342453751333225038 13705890 14 11963391821748943066 13764800 53 17559971939235268777 14144814 61 18260266339182720663 14252887 29 17894627024927181226 15775835 57 18342462487101779929 17802600 8 18412257363545542637 18522853 276 18413107273185646521 200 152 18336532915793940767 201361 129 18342738464599336506 20233049 118 17846775191974735928 20279233 1 15068340111963467547 20281407 28 15647051551415151031 20645477 70 16878768435988216426 20871998 22 17969213452733102894 20871999 31 9943521882857142561 22485316 2 11169910593651968616 23048698 100 18113901584670963661 2306618 200 18333726897700692997 23402539 116 18131340939010497855 23557571 272 16988558031091685453 26918003 58 17895194445999586387 2748010 2 17608062314412851678 568465 68 16298682598000291720 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 261.51 8.02 1.47 1.13 1 0.41 0.02 1.31 2.19 -1.13 0.36 0.06 0.27 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 509.323 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 4 68 19 71 21 8 17 61 40 35 45 55 34 56 42 28 1 23 58 33 2 65 30 72 63 13 39 50 69 70 11 15 51 47 22 14 12 31 59 26 57 24 44 5 25 29 49 67 18 9 38 66 48 52 60 20 62 6 32 53 3 7 37 64 43 41 46 27 10 16 36 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 19 0.15 2 -0.41 20 0.15 21 0.4 22 0.15 23 0.15 24 0.18 3 -0.36 4 -0.68 5 0.28 6 0.28 7 0.23 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 acceptor 1 4 donor 6 8 9 10 11 12 13 rings 13 1 0 1 0 0 0 0 1 1