25245630 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 4 -1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 16 17 18 18 19 20 20 22 23 23 24 24 25 25 25 26 26 27 28 28 29 30 30 31 32 32 32 33 34 34 34 36 36 36 37 37 37 38 38 39 39 39 40 40 41 41 42 42 43 43 43 21 35 43 35 44 44 15 19 46 11 16 24 28 50 17 27 11 13 21 12 17 20 16 32 15 18 25 22 22 23 19 34 29 21 35 45 26 38 29 31 36 47 48 27 37 33 30 33 49 31 39 40 51 52 53 54 55 56 57 58 59 60 61 62 63 41 64 65 66 67 42 68 44 69 70 71 72 73 74 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 38 23 64 41 69 44 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 -3.2112 -3.9289 -5.2142 -6.6026 -7.6149 3.1091 0.4831 2.1475 -0.6503 -1.0966 -0.7548 -1.9057 0.1123 4.7587 3.3211 1.0142 -1.7735 5.3098 4.2506 -2.8489 -2.3815 2.4305 -2.8327 3.4444 5.4167 -2.2281 -0.8568 1.4086 4.4432 2.2576 3.5275 0.2424 0.0621 6.733 -4.1453 5.1292 -2.7809 -4.1063 1.902 4.6943 -5.2675 5.7321 -5.1076 -6.6214 2.7631 2.2112 5.0984 6.5021 5.4512 1.7972 -0.0467 -0.4027 1.2675 -0.219 7.1493 7.3646 6.8156 5.481 5.6482 4.0621 -2.1508 -3.7877 -2.8313 -4.0955 2.3131 0.8184 2.299 4.7758 -5.2523 6.5627 5.7528 -4.7984 -5.7461 -5.6553 3.9456 0.291 1.5689 0.0462 -1.5959 0.7849 1.6908 -2.1345 -1.1514 3.1461 1.8063 0.9104 3.8875 2.2716 2.1382 2.9672 -0.5091 1.0333 0.0409 1.7194 3.1143 3.1436 -1.3008 -2.2579 3.5907 -2.4926 -2.4179 -3.2494 -1.2857 -4.1022 -3.4816 5.3224 -3.3972 0.653 1.204 4.1491 -3.7318 -0.8621 -5.4344 -4.0121 -1.4409 -3.3195 -0.3073 -0.9409 4.1738 0.3978 4.3074 3.5058 -1.6688 -1.3632 5.4977 5.93 5.6836 -4.3827 0.1641 1.5164 -0.0341 3.4664 5.104 4.3275 -4.0586 -3.59 -4.541 0.0147 -5.5734 -5.5713 -6.224 -5.097 -2.2987 -3.867 -2.2395 -1.1254 -0.7155 0.4314 1.3825 2.1898 0.7494 -2.2154 -0.9944 -0.1799 -0.1781 -0.3952 0.0419 0.5936 0.1618 0.2321 0.4645 -0.5861 -0.3179 0.0396 -0.139 -0.5929 -0.3238 0.7562 0.9402 -0.2127 -0.7917 0.0568 -0.8039 -0.9287 -0.4433 -0.052 -0.2245 0.6247 0.6959 0.8074 -0.4798 -0.823 1.2102 -2.1878 -1.5536 -1.2582 1.1633 1.2959 -0.903 1.8682 2.7387 -1.428 -0.2983 0.0647 -0.0375 -0.6826 -0.3633 -0.947 1.8489 0.1645 0.6848 -0.8423 0.064 -1.0481 -1.6717 -2.9691 -2.321 -2.3507 -2.3878 -1.9557 -0.8176 -1.8993 2.1687 1.2371 0.5169 1.3371 -0.2302 2.3025 1.943 3.3947 1.9505 3.3312 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018137BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 156.4618 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.642 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18196645418108569157 11135609 187 18264763427798393861 11135926 11 18334580187322036948 11513181 2 17985556554327942142 12440605 4 18269849635977172097 13560911 43 18042390370998657826 13617811 41 18339911731821122713 14394314 77 18342742888379397385 14395042 24 18269547244562100217 14400156 260 18127998351138608177 14725015 67 16897910165114109666 14784336 7 17916299627560970201 15001296 14 18409167722954857342 15145344 33 18200324217255688207 15250474 111 18412260653754034172 15264996 151 18335415764714205325 15320467 1 18123755519975477168 15328829 1 17703519874211890251 15351339 4 18122895688512676162 15406563 185 18060423551890346000 15484559 13 14600752257882162046 15890870 6 18263360464146524918 16628084 112 18410007711700600989 17627616 140 18410013255706697380 19319366 153 18335991977515990052 20764821 26 18411693310064724288 21133410 62 18115310119285773659 23559900 14 17841144764707124049 3882209 13 17757239645127332394 45266715 3 17410462778989225045 463206 1 18339933735123007920 50080093 196 18116710708611720618 6036956 94 18191595356828294300 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 14.87 7.8 1.67 6.54 0.46 0.32 1.08 -3.65 -8.2 1.63 1.72 0.15 -5.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1918.739 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.85 10 0.01 11 0.42 12 0.03 13 -0.14 14 -0.14 15 0.1 16 0.17 17 0.42 18 -0.14 19 0.1 2 -0.43 20 0.01 21 -0.15 22 -0.15 23 0.01 24 -0.2 25 0.14 26 -0.14 27 0.17 28 -0.2 29 -0.11 3 -0.57 30 -0.18 31 -0.05 32 0.14 33 -0.11 34 0.14 35 0.71 37 0.14 38 -0.15 39 0.18 4 -0.9 40 -0.1 41 -0.4 42 -0.3 43 0.28 44 1.05 45 0.15 46 0.4 49 0.15 5 -0.9 50 0.27 54 0.15 6 -0.6 64 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 71 0.15 8 0.03 9 -0.62 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 17 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 3 4 5 44 anion 5 10 11 12 20 21 rings 5 6 14 15 18 19 rings 5 7 10 11 13 16 rings 5 8 24 28 30 31 rings 5 9 17 23 26 27 rings 44 0 0 0 1 1 0 0 1 1001