70256963 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 9 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 20 13 11 14 12 31 14 32 15 35 16 36 18 40 19 10 19 27 11 12 21 15 22 13 23 14 24 17 16 25 18 26 28 29 30 33 34 20 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 10 9 11 12 21 1 1 11 2 15 10 22 2 1 12 3 13 10 23 2 1 13 1 12 14 24 3 1 14 2 4 13 17 1 1 15 5 11 16 25 1 1 16 6 15 18 26 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 39 40 2.1283 -0.3883 3.4697 0.5042 -1.1803 -2.9549 -5.1867 1.552 1.2376 1.0938 -0.2792 2.2157 1.9962 0.5959 -1.4212 -2.7981 0.3412 -3.9729 1.455 1.592 1.2081 -0.4158 2.2587 2.776 -1.4011 -2.8675 1.1802 1.0534 0.3962 -0.6639 4.158 -0.1903 -3.9898 -3.9385 -1.7971 -3.8211 0.7599 1.5824 2.5362 -5.9155 1.7915 1.4769 -0.0084 2.6691 -0.8315 0.1881 -0.2022 -3.049 -1.7234 -0.4519 0.1773 0.4989 1.8864 2.418 -0.6598 -0.0257 3.727 -0.8865 -2.9143 -4.0806 -0.6158 0.2749 0.5609 2.5707 -1.6511 0.9517 -1.7313 4.5024 3.5875 4.1052 0.6155 3.3327 -1.8416 -1.072 -1.5077 0.6088 -4.0931 -5.0154 -4.0006 -0.773 -1.4666 -0.2425 0.0354 1.6051 -1.6164 1.4185 -0.1483 -1.1563 0.7313 0.0578 0.349 0.4844 -0.1108 0.2015 -0.2224 0.011 -0.5462 -0.4475 0.0607 1.0024 -1.0213 1.4339 1.579 0.2421 0.247 -0.4812 1.7458 -0.2454 -1.631 -0.3253 0.3231 1.7522 0.0876 -1.5247 -1.943 1.5547 1.7122 0.4351 1.5481 -0.4458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430094300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.865 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.107 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18410572903183682945 11680986 33 17906440040079436296 116883 192 17907570338001024685 12553582 1 18050014289946829283 13083527 12 18119228598544353850 13140716 1 18195516224050942307 14178342 30 18126826399885523251 14790565 3 18337397140239028916 15042514 8 17040070936442123027 15490181 8 17475216376964888472 16945 1 18337402611784056353 193761 8 17977944579874029408 20559304 39 18342453746948541641 20645476 183 17905895034314761717 20645477 70 18334851753888115511 20905425 154 18197499511246915830 21041028 32 18194391191537829471 22289505 5 18262785282099974781 2255824 54 18266176313093098765 23184049 29 17906166252920319986 2334 1 17834674177252175355 23557571 272 17334762094922841338 23598291 2 18057901164356748715 23728640 28 16317795099599773659 238 59 18192709162439111531 257057 1 18122054304408567539 2748010 2 17906724809274710518 283562 15 18339648841647703016 3060560 45 18338793549658716165 54173680 148 17473255479428193394 589210 1 17977948977904540832 6443956 14 18409165493687346309 7364860 26 18413387644250364463 81228 2 17474375881834874011 8272917 22 18410296921770999663 9981440 41 16334957977882367584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.25 5.29 4.5 1.14 8.06 1.21 -0.02 1.62 -0.13 -4 0.26 -0.02 -0.02 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 721.763 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 57 53 66 67 46 20 65 27 23 44 59 30 15 64 41 12 52 49 38 35 47 4 16 60 28 51 61 42 17 37 19 14 54 8 34 48 43 39 62 29 11 55 13 56 9 32 25 58 31 22 24 3 50 40 63 45 26 18 10 7 21 2 33 36 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.34 10 0.3 11 0.28 12 0.28 13 0.34 14 0.56 15 0.28 16 0.28 18 0.28 19 0.57 2 -0.56 20 0.06 27 0.37 3 -0.68 31 0.4 32 0.4 35 0.4 36 0.4 4 -0.68 40 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.57 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 2 10 11 12 13 14 rings 20 7 6 1 0 0 0 0 1 2