55515347 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 16 8 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 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 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 20 22 24 25 25 25 26 27 27 28 28 29 22 23 15 21 25 21 26 29 24 10 13 15 20 23 23 24 40 11 30 31 12 32 33 13 14 16 17 34 18 19 35 19 21 20 36 37 38 22 39 26 41 42 43 27 28 44 29 45 46 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 -3.5617 0.3559 7.8223 6.8661 -7.2319 -4.4041 1.9548 -2.5542 -4.7764 2.3606 3.8293 4.1616 3.0647 5.3812 0.6962 3.1687 5.4942 -0.3106 4.3952 -1.6157 6.7592 -1.9811 -3.6198 -5.1155 9.1271 -6.4501 -7.0891 -8.3442 -8.3826 2.2233 1.7151 4.4518 3.9419 6.2102 2.3412 -0.4633 0.0716 4.4821 -1.4161 -5.4735 9.3046 9.2312 9.8629 -6.7036 -9.1234 -9.1169 2.2264 0.3516 -0.8331 -2.8047 -0.815 -0.9466 1.1642 1.0717 0.4008 2.0727 1.7829 0.6992 0.3675 0.0558 1.1074 -0.6219 -0.9395 2.079 -1.2757 1.9658 -1.6343 2.6826 1.124 -0.5738 -1.4063 -1.2111 -2.1741 -2.3829 -1.5327 3.1093 1.9005 2.6683 1.438 0.3299 -0.9066 1.8605 3.1012 -2.0499 3.4277 0.6014 -1.6957 -2.269 -0.6501 -2.6668 -3.0673 -1.3297 1.8748 1.0277 0.0676 0.7725 0.653 -1.4605 -0.4657 -0.207 0.4378 -1.5588 -1.8864 -0.9139 -0.1159 -0.7667 0.1173 0.8511 0.2034 -0.452 1.0061 0.2702 0.3832 1.3903 0.5609 -0.5336 0.2043 -0.3856 -1.1316 -0.5117 0.5691 -1.2318 -2.4271 -1.7245 -2.9189 -1.4118 1.4891 -1.5145 -0.359 1.7651 1.9323 1.151 1.2443 -0.4603 -0.0817 -2.0129 -0.8145 1.3349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034F18D300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.6469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.759 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12823301199883663119 10100884 174 18411415124886374098 10162869 55 17966971630782138958 10299344 5 18409452514257983887 10622 236 18116417164497073299 10883706 17 18188214324455724731 11135609 99 18409730707236589566 11386260 185 15936415584590760310 11443803 9 17985562276327784812 11973863 73 18338526257692568009 12120059 9 16153423949045969688 12166972 35 18260267490746068573 13248334 5 17979632665458130977 13668630 136 18113614590856488847 13947934 56 18409726245340834973 14068700 675 18273217525976694713 14251757 52 9511466627768541839 14671636 106 18342737417107350962 14705955 166 15554180194528324467 15064986 266 17676778621695264281 15145347 29 18265628593848804258 15183329 4 16153419541766289009 15188451 53 18343300357721861873 15320294 125 18272647970057520295 17134984 74 17313099786966341947 17686467 74 18130780162490584776 20028762 73 18410012100893952774 2026 5 18187362082463730306 20691028 202 10015281543187469714 208703 8 18408881836835607239 21033648 29 15482397438967557449 21130935 74 18127691531538888906 21585482 111 10663837264566729779 21585483 132 17968648303667405874 21756936 100 9871456630645203581 21792938 703 18187650270473662530 22002106 203 18041550327563299354 22956985 138 17842010892027999614 23389318 12 18040440997491655646 23522609 53 18123786203502538673 23524908 199 11891319925892023912 23559900 14 16443644453628495860 3004659 81 18114175358987551473 306946 40 14562817703350206758 312425 54 14836408055912287989 3178227 256 14836400329630189930 3383291 50 18413107281892470283 3472631 163 10809343339108863105 3504750 166 18049443639232753016 406291 66 18410007728189925555 4098825 35 17749383751186021805 439807 62 18408324410948476839 4461854 278 17775286088240656702 44880568 143 16298098787749183493 4516262 110 10447933845215004689 5028188 123 18269002995181258860 5104073 3 17561084713274195081 54039377 194 18409166610405528999 5470011 282 17822577213248460255 5718773 13 18409446981527729743 57527295 17 16661475212850099316 5874358 3 17459733853814738226 59682541 52 15574978573258056665 6691757 9 17986395482634501769 96874 4 18410570695586739391 9953998 17 15267057060628561719 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.37 26.92 2.93 1.4 7.3 0.24 0.13 -28.44 -0.33 1.71 -0.32 0.06 0.62 -3.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.282 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 78 26 41 44 40 31 103 116 106 33 74 72 48 69 63 89 92 84 90 75 18 11 16 56 88 28 24 114 104 60 54 110 111 10 118 17 19 6 23 80 107 55 59 67 22 9 108 100 38 117 64 79 85 5 27 46 82 105 30 35 34 97 70 87 12 73 62 101 7 109 65 83 81 53 71 96 95 13 43 61 93 51 32 68 50 42 76 113 8 37 99 115 39 58 102 15 29 86 47 14 94 25 45 112 2 66 98 4 20 3 77 21 52 91 36 57 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.3 11 0.14 12 -0.14 13 0.12 14 -0.15 15 0.57 16 -0.15 17 0.09 18 0.24 19 -0.15 2 -0.57 20 0.05 21 0.63 22 -0.11 23 0.44 24 0.71 25 0.28 26 0.05 27 -0.15 28 -0.15 29 -0.01 3 -0.43 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 5 -0.28 6 -0.57 7 -0.48 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 8 20 22 23 rings 5 5 26 27 28 29 rings 5 7 10 11 12 13 rings 6 12 13 14 16 17 19 rings 29 0 0 0 0 0 0 0 1 3