57309516 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 16 16 16 8 8 8 8 8 7 7 7 7 7 7 7 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 2 2 3 3 4 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 27 27 27 28 28 28 29 29 30 31 33 33 33 16 21 22 26 31 32 18 23 41 23 24 13 33 16 18 19 17 24 38 26 27 46 26 29 25 30 32 32 53 54 17 34 18 35 20 23 21 22 36 37 39 40 25 30 28 42 43 29 44 45 47 48 31 49 50 51 52 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 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 2 1 1 1 1 16 1 17 9 34 2 1 17 10 16 18 35 1 1 13 -1 8 25 24 30 3 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 1.4312 5.0251 -2.9604 0.4946 2.8387 4.3469 -2.5239 -6.0638 1.473 -1.7079 2.8927 4.3543 -5.0275 -4.6543 -5.0251 0.6333 -0.4271 0.5285 2.7872 3.4901 2.9125 4.9282 3.4288 -2.6181 -3.8672 4.0009 1.9462 2.0207 3.4733 -3.747 -2.757 -4.3375 -7.2893 0.3655 -0.5576 2.6383 3.6541 -1.9604 5.5355 5.3801 3.2382 0.9352 2.199 1.6096 1.4115 2.7315 3.8618 3.5179 -1.9477 -7.4558 -7.2872 -8.102 -5.8443 -4.7466 2.7003 -0.6515 -3.0485 1.9506 -0.1645 1.5522 2.2292 0.4997 1.5399 1.5671 -2.1935 -2.1193 1.4094 -1.2911 -3.4973 1.6162 2.2689 1.8918 1.2 1.1876 1.6427 0.7442 0.9094 1.6253 0.8258 -1.7781 -3.119 -2.9892 -3.0951 -0.6383 -1.4243 -2.5659 1.2154 0.624 3.3536 0.7814 2.2331 1.0198 1.5659 0.4541 -0.3961 -2.897 -4.1388 -2.0183 -3.7643 -1.868 -4.1042 -2.9208 -1.1429 1.6807 1.9774 0.5111 -3.2538 -4.4729 1.8143 1.8702 0.2524 -2.6798 -2.3975 -2.3048 1.7649 0.1825 -0.5737 -0.3344 1.7242 -0.1692 0.4347 -0.599 -1.3636 0.6082 -0.3051 -1.473 -0.5458 0.6118 1.95 0.7376 -1.8366 0.7083 0.4474 1.0263 1.1451 -0.3714 -0.8354 0.2125 0.7639 -0.6508 0.1858 0.9928 -0.2112 2.5669 2.4986 -1.1542 1.1326 -0.214 -3.263 1.5006 1.4547 -0.6744 -0.8484 2.6722 -0.6553 -1.9157 1.4231 1.1623 -0.5997 -0.0106 -1.9106 -1.377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036A794C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.1861 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.438 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18202848742506496086 11796584 16 18201725080530158885 13533116 47 18272367530088669433 13583140 156 18057865996959528240 15001296 14 18408601483035349307 15250474 111 18409727400269585351 15537594 2 18337973262871977579 16067690 210 16414917422744520259 17138139 8 18339654450679611582 1813 80 17458632155262461612 20764821 26 17822305603321590154 20775530 9 18335421231622303258 21033648 29 15267060281437848105 21703447 108 17841703317040815185 23559900 14 18058740224889286025 25222932 49 17987506169154225276 3004659 81 18187651254042096008 338550 245 18333452044940794019 3633792 109 18196361534509806217 463206 1 18335139812622300107 513532 50 17775288266231523982 66674814 147 18040706004678102082 6823239 73 17917722262273493486 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.46 13.37 4.36 2.02 16.86 3.33 -0.79 2.95 1.09 0.47 0.11 -2.58 -0.84 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.676 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 10 54 32 44 56 40 41 30 55 47 45 29 38 43 23 26 57 48 33 37 36 31 53 58 5 27 4 49 46 24 21 6 50 28 16 35 52 8 20 42 51 14 7 9 34 12 25 13 18 15 17 22 19 3 39 11 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.45 10 -0.65 11 -0.82 12 -0.7 13 -0.51 14 -0.57 15 -0.88 16 0.44 17 0.28 18 0.58 19 0.12 2 -0.37 20 -0.28 21 0.37 22 0.37 23 0.71 24 0.63 25 0.54 26 0.64 27 0.37 29 0.25 3 -0.08 30 0.14 31 -0.11 32 0.46 33 0.28 38 0.37 4 -0.57 41 0.5 46 0.4 49 0.15 5 -0.65 53 0.4 54 0.4 6 -0.57 7 -0.57 8 -0.22 9 -0.39 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 donor 1 11 donor 1 13 acceptor 1 15 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 11 12 26 cation 3 14 15 32 cation 3 5 6 23 anion 4 9 16 17 18 rings 5 3 14 30 31 32 rings 6 1 9 16 19 20 21 rings 6 11 12 26 27 28 29 rings 33 2 2 0 1 0 1 0 1 14