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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 3.0681 -2.2207 -5.9373 1.74 -0.7841 -4.0586 -4.9091 1.6118 0.5036 0.1891 -0.4849 2.9536 4.1794 -1.9535 5.4217 6.6883 -2.9546 7.8914 -3.9785 -2.881 8.2219 8.6738 -3.8202 -4.8055 -4.5335 9.3352 9.7869 10.1176 -5.0762 -4.463 -5.5482 -4.9349 -5.4775 -5.8604 -5.7004 2.2947 1.921 0.7263 0.0755 -0.1015 0.1233 -0.0667 -1.4033 4.2781 4.064 5.5567 5.2856 6.8721 6.5487 -2.0963 7.6188 8.4253 -3.8895 -3.7821 -5.5617 9.5924 10.396 10.9843 -5.1431 -4.0318 -5.9881 -4.8742 -4.9952 -6.7807 -6.54 -4.7908 -5.6486 0.6356 -3.1154 4.2651 -0.6872 -1.994 -0.8359 -2.2065 -1.6224 -0.3232 -1.6872 -1.4836 -0.1475 -0.5687 -2.6814 0.0924 -0.2406 -2.9136 0.4907 -2.0206 -4.0721 1.7516 -0.0939 -4.2988 -3.3438 0.453 2.4279 0.5823 1.8432 1.2393 0.9477 2.5203 2.2287 3.0151 5.2343 6.6089 -1.3416 -2.6061 0.0109 0.5302 -0.7197 -2.4306 -2.3237 -1.1678 -1.6586 -0.2589 -0.2138 1.1824 -1.3223 0.0193 -4.8039 2.2183 -1.0749 -0.9974 -5.1944 -3.4731 3.4099 0.1274 2.3698 0.8628 0.3602 3.0889 2.6102 5.0632 5.198 6.8337 6.6566 7.3799 1.1805 -2.2736 0.5375 -0.1936 -0.8125 -0.6026 1.1348 -1.3176 0.5003 -1.8609 0.5328 0.2347 -0.5385 -1.1539 0.0353 -0.7604 -0.1 -0.2209 0.1718 0.6655 -0.7174 0.7747 1.6654 1.8584 -0.3148 -0.2182 1.2741 0.7775 -1.3311 0.9875 -1.0453 1.2734 0.2572 -0.5069 0.1068 -2.1234 -0.9444 1.519 -0.0395 -2.2883 -2.6624 1.1001 1.0343 -0.4973 -1.5824 1.0814 0.0508 -0.7391 -1.8176 0.4929 -1.4917 1.1707 -1.5919 2.2747 2.6256 -0.6043 2.0497 1.1664 -2.3488 1.7936 -1.8592 2.2891 -1.1598 -1.1001 0.773 0.7147 -0.6671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035AB7D200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.0288 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17547015126900144945 11103572 155 18333727993197331298 11181472 205 18261114059624341484 11456790 92 18337100281733196496 12082328 90 18260826051374911602 12664476 115 18272372022365809987 13782708 43 8862937265342738590 15021287 119 16298387998015176342 15328684 2 17822555176072354624 15419008 91 17703778268145336832 15439362 3 18050008796825634119 15444296 121 18334857233728548853 15554971 5 17749665303572181878 16994733 274 18335699473474700520 21057603 293 18194693562306286161 21133410 221 18058719320998529849 21772524 286 18408327679113692908 21792965 68 18407757024119798205 23516275 100 18048594811999151357 23522609 53 17459493159525453630 249057 25 17531820185067211334 3525247 18 17904195923668365092 4144715 1 18335151924557162094 4169191 19 16486982834303472314 44802255 64 17632574972160091519 4938544 92 18333732433486295487 5265222 85 18266178332113622953 636775 72 18412543197708707308 9896288 288 18333737939940863675 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 682.75 29.39 6.9 1.52 91.85 8.2 -0.19 30.8 6.47 -23.28 1.01 -0.97 -1.11 1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1449.523 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 377 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 94 11 69 40 74 101 79 107 85 86 99 54 9 65 42 91 15 100 83 27 88 21 45 57 75 5 34 23 61 97 66 98 104 55 36 105 92 4 62 103 84 60 77 76 56 29 89 31 43 106 13 14 64 35 30 108 25 109 80 26 8 90 28 12 53 87 17 37 93 70 59 50 102 19 38 96 33 22 67 7 18 95 16 63 58 49 20 2 52 73 72 48 3 81 10 68 71 82 32 6 44 51 110 78 41 39 24 46 47 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.57 10 0.3 11 0.3 12 0.57 13 0.06 14 0.54 16 0.14 17 0.09 18 -0.14 19 0.41 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.66 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.6 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.3 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 18 21 22 26 27 28 rings 6 25 29 30 31 32 33 rings 6 4 5 8 9 10 11 rings 6 7 17 19 20 23 24 rings 35 0 0 0 0 0 0 0 1 4