647 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 15 15 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 5 7 8 10 10 10 11 11 11 12 13 13 13 14 14 14 3 4 5 6 4 7 8 9 10 24 25 26 12 15 16 12 13 14 17 18 19 20 21 22 23 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 -1.3319 -1.8905 0.2358 -1.7864 -1.3537 -2.1724 -2.5672 -3.0779 -0.5977 1.1344 3.2966 2.5169 4.6708 2.9231 0.7762 1.1377 2.9138 4.7453 5.4304 4.9119 2.9156 1.9426 3.6556 -1.2476 -2.6606 -3.2805 1.4984 -1.3896 1.303 0.0946 2.5218 1.9301 -2.2476 -1.2505 -1.9374 0.8953 -0.307 0.7873 -0.2149 -1.6835 -0.0342 1.6563 1.7274 -0.879 -0.5106 0.7988 -2.3803 -1.7364 -2.0398 3.482 -3.218 -2.0136 0.0641 0.0344 0.401 -0.5964 -1.1888 1.2307 -1.1565 1.1221 0.5627 -0.624 0.025 -0.0615 0.6347 -0.4476 -1.0673 -1.4115 0.3204 1.5022 -0.0964 0.9717 0.3972 -0.9232 -1.1797 -1.0186 -1.0488 1.7042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000028700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -36.4671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.569 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18335987578878725794 12500047 106 18194390109707341236 14577589 140 17896885348448230612 20201158 50 18336824298954345190 20711985 344 18188470441966157069 20871998 184 18341900670739812021 21501502 16 18410299150727462720 23402539 116 18339915012859489407 23500284 5 18338242664426736771 257057 1 17983567800018323895 3086196 2 18271800250607519496 81228 2 18408324410178506105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 254.73 6.51 2.62 1.03 6.47 0.02 -0.01 2.05 -1.06 -2.26 0.35 -0.57 -0.08 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 454.857 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 165.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 49 53 43 4 12 19 32 45 7 37 50 51 42 9 38 41 52 10 54 20 29 11 23 30 57 14 18 44 16 22 47 33 5 24 21 31 8 46 2 27 17 34 35 1 56 28 55 13 48 26 40 15 25 39 36 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 1.51 10 0.42 11 -0.28 12 -0.29 13 0.14 14 0.14 17 0.15 2 1.51 24 0.5 25 0.5 26 0.5 3 -0.55 4 -0.54 5 -0.77 6 -0.7 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 11 13 14 hydrophobe 4 2 7 8 9 anion 14 0 0 0 0 0 0 0 1 1