11689883 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 9 8 8 8 7 7 7 7 7 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 17 18 18 19 20 20 21 22 22 22 24 24 25 25 26 27 27 28 29 29 29 17 16 22 16 23 10 11 14 12 13 16 19 23 43 23 24 47 26 28 12 30 31 13 32 33 34 35 36 37 15 38 39 17 18 19 20 40 21 21 41 42 44 45 46 25 26 27 48 49 28 50 29 51 52 53 1 1 1 2 2 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 2 1 1 2 1 2 1 1 1 1 1 1 1 2 2 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 52 53 -0.2063 -6.8942 -8.1956 3.5771 -3.8386 -6.1266 2.0874 4.2678 7.477 -5.0382 -3.6713 -6.287 -4.8927 -2.652 -1.4149 -7.1581 -0.2429 -1.4654 0.9016 -0.3211 0.8625 -7.9056 3.3416 5.6259 6.3967 6.187 7.7285 8.2161 9.6409 -4.9386 -5.1687 -2.8055 -3.524 -7.1619 -6.4763 -4.9871 -4.7717 -2.7794 -2.5182 -2.3724 -0.3519 1.7028 2.0381 -8.838 -8.0608 -7.5617 3.9302 5.9854 5.6734 8.3566 9.8348 9.88 10.3095 0.596 -2.517 -1.2042 0.7029 1.2054 -0.4361 0.4869 -0.2392 -0.5346 1.3261 -0.1808 0.8996 -0.6429 1.6497 1.5995 -1.374 1.0659 2.089 1.0206 2.0437 1.5095 -3.5305 0.3522 -0.5482 -1.1334 -0.2665 -1.4245 -1.1083 -1.4067 0.7109 2.3663 -0.3028 -0.8529 0.9358 1.5853 -0.0678 -1.6944 2.6909 1.0484 2.5222 2.4276 1.5121 0.1511 -3.1505 -3.8719 -4.3756 -0.4787 -1.3693 0.1889 -1.8849 -2.4806 -1.1025 -0.866 -2.0096 0.753 -0.5922 1.332 -0.3622 0.1348 -0.4636 -0.694 1.0806 -1.2045 0.1 -0.4337 0.8959 -1.0923 -0.2357 0.0459 -0.7535 1.0621 0.0427 1.8582 1.3486 0.7152 0.1801 -0.4445 -1.427 0.7778 -1.1531 0.1047 0.4342 -2.1088 -1.5257 0.7586 -0.7566 -1.0909 0.4013 1.8252 1.1718 -1.4166 -2.0012 1.4742 2.8738 2.0278 -1.4224 1.1431 -0.3126 1.3176 -1.6228 -2.4041 1.6105 -1.9083 0.3472 1.4586 -0.2431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B25F9B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.9078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.72 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13830132784397843567 10369192 42 8430320121885197515 10674148 151 18334577915521818673 11135609 99 18339363066654322783 11181472 205 10447937174711334222 11386260 185 15140972759953886430 11763389 116 18409737244077373450 12498461 61 18413389857377353491 125118 31 10591751100664408450 13540713 4 16198484013272811820 13540713 5 14925603617101739205 1361 4 18189050906717564722 13668630 136 18411982450972541344 13673619 4 18411698794332435601 13782708 43 18339920532783423579 14028597 1 14620519982627593062 14068700 675 18260833704183784997 14178184 131 18130222774393548999 14251764 18 14908172054343926956 14344974 204 18199749327156060751 14767858 380 15791729693781820893 14849402 71 14763767746043670802 15183329 4 16298384660450644264 15419008 91 18265311998238861420 15461852 350 17968099677940547108 15510794 2 18341888593286747580 15510800 12 18340498832307174967 15706992 2 10951767520739325198 18335252 114 14056722344886140094 18335252 98 18060700585870638366 18608769 82 18272929423686039566 18643901 69 18259704498000722845 20105231 36 17418098698687471198 2026 5 18408041792852037547 20721686 146 9655306925316608475 20982279 24 17631188415642528270 21150785 3 17530687581090659796 21267235 1 17418373559462056776 21756936 100 10663814162100804029 21781051 124 18272943743032950422 23569917 315 18339930295567146606 23569943 247 17690569585895633810 23576562 1 12613337419987957331 2747138 104 17775571922792735604 3178227 256 17346881156827849646 3383291 50 18202283610593493895 3633792 109 13551184455818000768 3711267 37 10447642543802215154 4107672 100 17894625916989266429 4339292 15 18335693953713971687 437795 150 16661218073938784867 437795 83 12757138070661305159 4461854 278 16845573123910966006 504843 32 12180139686883541513 5104073 3 16844172230354354026 54039377 194 18410577305230048271 563151 97 13912870974765315941 5718773 13 18339924943810334207 5719381 82 18333734637258192779 5758199 1 13542464263030547940 58083652 198 16630513042937435281 5937810 71 12035991479916622239 59682541 35 17918269857919064250 6009941 240 18129946668336603785 636775 8 18342184349773431926 6376802 90 17978514130860441117 9689198 14 8935001473134092066 9953998 17 14333405649474425253 9980921 7 12463580548484228355 999808 66 18131632283663760031 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.02 29.23 2.49 1.4 22.06 1.39 0.01 28.02 -0.34 -5.45 -0.71 0.45 -0.38 2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1157.769 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 91 94 93 88 85 38 25 64 58 13 32 100 87 67 96 72 102 73 76 77 60 80 6 52 14 10 63 92 65 57 101 7 27 79 62 84 41 103 54 81 35 59 17 66 48 20 90 61 55 95 39 40 53 98 43 42 74 15 29 78 31 89 97 36 49 56 47 37 34 99 33 70 30 24 46 2 104 69 75 82 28 9 11 18 44 21 83 22 68 71 16 8 26 86 19 3 12 50 45 5 23 4 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.19 10 0.27 11 0.27 12 0.3 13 0.3 14 0.41 15 -0.14 16 0.78 17 0.19 18 -0.15 19 0.12 2 -0.43 20 -0.15 21 -0.15 22 0.28 23 0.69 24 0.12 25 -0.15 26 0.16 27 -0.15 28 0.17 29 0.14 3 -0.57 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 47 0.37 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.66 7 -0.55 8 -0.55 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 donor 1 9 acceptor 6 15 17 18 19 20 21 rings 6 5 6 10 11 12 13 rings 6 9 24 25 26 27 28 rings 29 0 0 0 0 0 0 0 1 3