19247 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 18 19 19 20 20 20 21 21 22 9 17 13 15 17 6 7 8 18 49 50 9 23 24 10 25 26 11 27 28 29 30 31 32 33 34 35 36 13 14 37 38 39 40 20 41 42 16 18 17 19 21 22 43 44 45 46 22 47 48 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 1 1 1 1 1 1 2 1 1 1 2 2 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 -0.1606 1.613 0.6665 -3.8421 4.1349 -2.4643 -4.7336 -4.2732 -1.4991 -4.7316 -5.6872 0.6115 1.6564 -0.7935 2.5059 2.1553 0.8467 3.765 3.0635 -1.8286 4.6731 4.3224 -2.2278 -2.2528 -5.7536 -4.4005 -4.1798 -3.638 -1.6193 -1.6501 -5.342 -5.1851 -3.7405 -5.8964 -6.4449 -5.82 0.6552 0.8449 2.6492 1.4553 -0.8405 -1.0509 2.8023 -1.8402 -2.8277 -1.6198 5.6575 5.0294 3.4764 5.0486 -1.0676 1.1829 -1.4663 -1.1286 1.4844 -1.009 -1.4259 0.0973 -1.2106 -0.2963 -0.041 3.1903 2.1097 2.6032 0.1437 -1.0515 -1.2183 0.281 -2.1093 3.6805 -0.7769 -1.972 -1.7782 -0.0483 -1.6484 -2.3499 1.0013 0.2701 -2.2146 -0.4697 -0.6013 0.6255 -0.0691 0.7807 0.0144 -0.9762 3.9267 3.7129 2.5704 1.5964 1.8614 2.0894 -3.0464 4.4311 3.2388 4.1873 -0.6832 -2.7957 2.2502 1.5732 -0.0764 0.2987 -2.1874 0.1404 1.4804 0.5936 1.2642 -0.5359 -0.5636 2.2803 -1.0742 -0.5382 -0.7775 -0.4375 0.2563 -0.3718 -0.989 0.841 -0.415 -0.1556 0.7976 0.1696 1.3417 1.0799 0.9336 1.7547 0.0759 -1.4119 -0.9883 -1.3547 3.1391 1.9056 2.6824 -1.7686 -0.287 -1.6292 -1.3486 0.3976 -0.8377 -1.7253 0.3667 -1.3708 -0.9 -0.9522 -0.091 0.792 1.2493 0.1363 1.5336 1.9045 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004B2F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.1456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18187082845386046085 108634 29 18122341277265339837 11545043 162 17168146767289066883 116883 192 18409449154860582220 12293681 25 16980691862645228646 12293681 4 18186808005885609002 12422481 6 18270977734543279697 12507557 5 18410009974979573715 12633257 1 18189058762222876443 13140716 1 17977937218532277168 13402501 40 18337662015483223333 13583140 156 18186800314301327435 13965767 371 17989213645987211738 14790565 3 17687466084728215300 14866123 147 17179958540953817394 15081414 286 18411144670726425752 17357779 13 18339065008961843653 20739085 24 18341628013636940914 21041028 32 18408041814299805244 22182313 1 17987233323109820886 23402539 116 18342446033298444311 3052486 1 18043538217766129844 3472631 163 15482685563275640795 350125 39 18342168987007924760 5283268 108 18409177596926278872 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 425.18 10.9 3.36 1.46 7.98 3.99 -0.26 -4.94 -3.64 -0.32 0.5 0.99 -0.38 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 848.651 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 253.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 101 41 86 2 55 45 22 85 39 29 89 44 109 25 48 61 36 19 64 17 13 113 21 79 105 108 118 50 53 76 34 52 112 60 15 33 43 31 75 93 32 96 30 5 84 46 77 73 37 9 71 110 82 70 23 18 40 11 49 106 116 99 6 104 88 58 115 78 94 12 47 26 56 103 98 3 20 74 117 97 4 8 51 28 35 102 63 81 54 80 83 10 59 42 120 119 90 66 107 57 62 92 68 24 16 14 100 38 69 67 87 7 27 91 95 65 72 114 111 121 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.43 13 0.28 15 0.08 16 0.09 17 0.63 18 0.1 19 -0.15 2 -0.36 21 -0.15 22 -0.15 3 -0.57 4 -0.81 43 0.15 47 0.15 48 0.15 49 0.4 5 -0.9 50 0.4 6 0.27 7 0.27 8 0.27 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 15 16 18 19 21 22 rings 22 0 0 0 0 0 0 0 1 1