69254618 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 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 13 13 13 14 14 14 15 15 15 16 18 18 19 19 20 20 21 21 22 22 23 17 10 16 12 17 39 13 40 41 6 7 24 25 8 26 27 9 28 29 10 30 31 10 11 12 32 16 14 17 33 15 34 35 18 36 37 38 19 20 21 42 22 43 23 44 23 45 46 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 13 4 17 14 33 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 -0.3077 3.2107 0.0596 -1.9186 5.6727 5.903 4.1774 5.3185 3.4001 3.9118 2.0954 1.3589 -2.0847 -3.0831 -3.2831 1.9573 -0.6865 -3.8029 -5.177 -2.9095 -5.6578 -3.3902 -4.7643 6.1448 6.1464 5.4352 6.9751 4.0421 3.7674 5.3423 5.9426 1.7137 -2.4459 -4.0539 -2.7532 -3.9834 -2.3513 1.4366 -0.396 -2.8231 -1.3324 -5.8831 -1.8368 -6.7276 -2.6944 -5.1384 -2.0278 1.1073 -0.6854 -2.9652 -0.1807 1.2033 -0.4697 1.278 -0.1092 0.7474 -0.5829 -0.2206 -1.8194 -2.1596 -1.0271 0.6185 -1.5335 0.2704 0.4996 1.242 1.7003 2.4426 2.6718 -0.253 -0.9369 1.9616 1.4267 -1.533 0.1065 2.3177 0.6904 -1.2263 -0.9686 -2.4074 -3.0551 -1.3794 -0.8322 0.9385 -0.3654 -3.2229 -2.6977 -0.2505 1.0864 1.8786 3.2004 3.607 -0.8382 1.6648 1.0562 1.6685 -1.5328 -0.9377 -1.6565 0.471 -0.42 0.5598 -0.2521 0.8688 0.7703 -0.3505 -1.3724 1.7899 0.2213 -0.8076 -0.7361 -0.3566 -0.2136 0.166 0.2374 -2.519 -0.8938 -1.5783 -0.904 -1.888 -2.4955 0.8177 1.1556 -1.0334 1.3566 0.0991 -0.8938 -2.1419 -1.9173 2.6875 1.908 2.0619 2.4587 -1.0821 -0.4184 -0.1575 0.5143 0.6437 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0420BDDA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.5937 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 10 15 12468642763936226108 10429389 16 17915477020864404580 10498660 4 18340474561779171241 10591671 39 18261395572553962079 10670039 82 18337107878206594397 10753850 27 10951756487775502469 11135609 201 12325399518736048030 12390115 104 18335426755530208739 12403259 415 18059855120598637050 12523318 42 8718835279658480527 12596602 18 16732985323338302745 12616971 3 16226039016437063700 12892183 10 14490466431563144607 13944108 23 17047114421189760481 13994607 96 17967540069128901089 14251752 14 18341051839906626326 14251757 17 17775565316711047728 14251764 38 18192430985950285652 14341114 328 16515409542865167097 14347329 18 18411699894059984144 14573314 32 18272370897363777630 14840074 17 17458069244185396613 14931854 50 18059282164084163461 15183329 4 17203332173773907516 15188451 53 10663821845374855380 17844677 252 18116720805931438090 17857418 61 11455892464187810732 17913733 40 14996280336372752072 1813 80 11239703202495671387 18608769 82 18411986897097506419 200 152 14908185260946284506 20621476 91 9078827446807717100 20645477 70 16988569004891441078 21033648 29 18129936892510314546 221357 26 17561076999639199905 22393880 68 17846490452575226774 23198884 109 18411140220865643525 23557571 272 18267865162900699627 23559900 14 17989480840445661296 3004659 81 12247670591401416273 3027735 51 12463301267365191925 32948 21 18342176661671065510 3459 110 13407085837293430472 38570 142 17895485725996276138 46194498 28 17773871094005192460 5104073 3 15937250161630730808 5283173 99 18272090496150366512 531348 171 18273214201091953766 56616090 163 18340773658721620575 59682541 52 16916497043829569493 59755656 520 18113335288896100171 7288768 16 17968381152637825835 7808743 9 18334856095825784197 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 14.31 2.64 1.53 6.09 0.4 -0.18 -8.61 5.02 -3.95 -0.6 1.27 0.33 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 960.392 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 32 127 100 140 97 8 24 71 69 128 91 98 51 119 93 136 102 6 95 62 115 113 42 89 104 68 81 48 94 39 17 66 10 78 117 111 88 67 65 31 75 124 28 103 141 130 25 109 9 125 36 63 47 122 23 70 73 118 37 18 49 121 137 1 46 4 82 30 38 138 53 129 134 120 20 12 55 26 106 57 72 107 52 7 60 90 92 83 74 135 105 112 64 132 116 33 84 50 34 99 96 79 21 11 35 101 61 131 43 5 13 87 86 58 22 3 19 16 44 126 114 123 41 133 108 85 27 139 59 56 76 40 54 14 15 77 80 110 29 45 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.57 10 0.17 11 -0.15 12 0.12 13 0.33 15 0.14 16 0.16 17 0.57 18 -0.14 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.55 32 0.15 38 0.15 39 0.37 4 -0.99 40 0.36 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 7 0.14 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 18 19 20 21 22 23 rings 6 2 9 10 11 12 16 rings 6 5 6 7 8 9 10 rings 23 1 1 0 0 0 0 0 1 5