51051578 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 8 8 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 21 22 22 23 24 24 24 25 25 25 27 27 28 28 28 11 12 27 28 26 8 11 12 9 12 16 24 26 46 13 29 30 10 14 11 15 17 18 22 31 23 32 33 34 35 20 36 21 37 20 21 26 38 39 23 40 43 25 41 42 27 44 45 47 48 49 50 51 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 -2.5058 -2.5201 7.0107 4.5827 -2.4666 -3.8078 4.1515 -1.5014 -4.2618 -3.8155 -2.8751 -2.9048 -0.1153 -5.1604 -4.2515 -4.3001 0.5076 0.5498 2.4603 1.7953 1.8375 -5.5956 -5.1412 5.4373 6.4513 3.8027 5.999 6.6372 -1.8373 -1.4789 -5.5467 -3.9082 -4.0066 -5.389 -3.8813 0.0136 0.0773 2.2553 2.3367 -6.29 5.2734 5.8175 -5.478 6.6449 7.4123 3.4677 5.8327 5.0672 6.4771 5.733 7.4507 -1.0506 2.6575 -2.5676 2.3279 0.81 0.822 0.2537 1.4853 -0.4972 -1.1479 -0.4756 1.5106 1.4566 -1.1803 -2.4458 1.4839 0.2357 2.6514 1.4043 0.2097 2.6252 -2.4724 -3.1053 0.0895 -0.6055 1.3766 -1.9933 -3.8582 2.5206 1.0335 -0.7317 -2.9593 0.9022 1.5804 2.4881 -0.7056 3.6103 -0.7619 3.5672 -2.9814 -0.4939 1.0735 -4.1092 0.0042 -0.6841 -0.4744 -2.6289 -1.9312 -4.537 -3.799 -4.2519 -2.3339 0.4694 -0.3437 0.2279 -0.9305 1.0434 1.1707 -1.7943 0.7493 -0.402 -1.3123 0.2149 -1.2182 1.588 -0.7119 2.2516 -0.9587 -0.9424 -0.1476 -0.4235 -0.4073 1.2813 0.1313 1.81 0.911 0.4113 0.4731 -0.8067 -1.9338 -2.7928 2.499 -1.6062 3.131 2.1966 2.3613 -1.1805 -1.1381 -0.2689 -0.1952 1.9435 2.7223 2.1045 -0.1088 0.0192 1.4338 1.3469 1.3507 -0.1005 0.0365 -1.4204 -1.4219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 030AFC3A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.7404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17917445202016650349 10838868 229 18197786496556761027 10928967 22 18041271102436885514 11387372 6 18266464200187086982 117089 54 18410579440599564278 11991303 11 17025136437643157621 12422481 6 17774996844205410750 12596602 18 18340203106475781784 12623949 98 18261956344990463884 12633257 1 16772681103605645081 13103583 49 18412268324080763713 13782708 43 17821719504380114026 14251740 57 18334857230187390420 14251764 30 18409450259236733462 14420673 8 18197499532874953886 14556957 393 14346075266180124278 14930077 153 11098152088452060683 14950920 106 17988924482976779008 15064986 96 17702953504689457351 15799311 1 18338249227743517438 16728300 4 18197784517304799303 16989378 47 16805617966616677790 16993427 108 16483563438708438975 17780758 139 18342734113639340041 17870717 6 14490459916329956113 18927931 339 17749388131229587653 19377110 9 18198619037364911912 20028762 73 18337387257382033538 21033648 29 15913065204865475457 21315759 148 18271514343841770872 21968339 14 12757151261001144862 23569914 2 13540791764375115771 25122255 55 17894907464157468474 2748736 6 11023817375984982674 2838139 119 9583519824282178532 3610482 184 14563081451783531270 3737641 26 18192989323483052842 3862424 121 17024052473781194346 4435113 14 18339935801324687046 474113 269 18271236244910477575 484985 159 18041548175324824829 5104073 3 18202847668948742384 53917941 68 9943520834347441988 56633871 153 18339919432481284823 6201320 221 17548682433184354287 7288768 16 13470416612279519797 7918774 8 18333731295747022030 7970288 3 18261669393203060955 999808 66 18199464377845595638 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 537.81 17.41 3.9 1.78 21.88 2.15 -0.14 18.17 -6.7 2.22 0.63 -1.32 -0.12 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1146.822 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 72 16 13 79 59 31 6 84 74 86 35 10 55 29 60 41 75 85 27 50 5 12 42 80 30 53 49 71 8 33 65 43 83 15 51 18 67 81 78 63 28 77 17 19 62 7 20 57 45 26 82 47 34 11 70 40 58 36 76 2 21 3 61 38 44 64 54 32 14 68 23 52 37 48 22 46 56 24 69 66 4 73 25 39 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.09 11 0.54 12 0.69 13 -0.14 14 -0.15 15 -0.15 16 0.3 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.3 26 0.54 27 0.28 28 0.28 3 -0.56 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 46 0.37 5 -0.42 6 -0.48 7 -0.73 8 0.44 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 13 17 18 19 20 21 rings 6 5 6 9 10 11 12 rings 6 9 10 14 15 22 23 rings 28 0 0 0 0 0 0 0 1 2