69518948 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 17 8 8 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 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 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 26 27 27 28 29 30 30 31 32 32 33 34 34 36 37 37 37 38 38 39 39 39 40 40 40 26 19 23 35 37 33 39 38 40 12 13 16 14 15 17 25 29 56 29 36 31 36 14 41 42 15 43 44 45 46 47 48 18 49 50 19 20 21 22 24 23 51 26 52 27 53 25 25 54 28 28 55 57 30 31 32 34 33 58 35 35 59 60 38 61 62 63 64 65 66 67 68 69 70 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 -10.9463 -1.7611 0.3682 8.3403 6.7018 9.6034 -6.1102 -3.4457 2.0524 2.3873 4.5903 -5.0184 -5.6059 -3.9028 -4.5033 -7.188 -2.1223 -8.4879 -1.2874 -1.545 -9.0495 -9.1312 -0.1058 0.1519 0.7292 -10.2544 -10.336 -10.8977 2.9276 4.2808 5.0972 4.8218 6.1845 6.4574 7.0029 3.2631 8.8651 10.0451 7.1529 10.6758 -5.3943 -4.6111 -5.2147 -6.4085 -4.2751 -3.0895 -4.1116 -4.9132 -6.9132 -7.3792 -2.1246 -8.5514 -8.7049 0.724 -10.8366 2.3788 -11.8369 4.2016 7.1083 2.8609 9.1844 8.0978 10.4768 10.808 6.3239 7.9564 7.5417 10.2799 11.1203 11.4362 2.5555 -0.8463 1.5059 -0.197 1.9871 1.6069 0.1546 0.6254 0.0343 -2.2576 -3.1183 0.3438 -0.4902 1.2031 0.3508 -0.6375 0.5205 -0.4542 -0.2961 1.0938 0.8171 -1.5563 0.9558 -0.434 0.1393 0.9866 -1.3867 -0.1154 -1.0256 -0.7619 -1.8743 0.5342 0.7293 -1.65 -0.3643 -3.2424 -0.6205 0.2591 2.4433 2.482 0.8515 -0.6255 -1.492 -0.6098 2.2183 1.3052 -0.1937 1.2995 -1.6984 -0.3105 1.7 1.6761 -2.5523 -1.025 -2.2446 0.6906 0.0016 1.4056 -2.5008 -4.2469 -1.6651 -0.536 -0.0693 0.1985 2.4662 1.8022 3.4584 3.4983 2.2088 2.4611 0.1561 -1.6379 2.6333 -0.0223 0.4976 -1.7529 -0.9377 -0.0422 1.0377 0.7205 0.2592 -1.9036 0.2834 -1.3054 0.9297 -1.5291 0.2732 -0.792 -0.6478 1.3353 -0.6735 -0.2282 1.6431 -0.34 0.7221 0.0085 0.4541 0.5723 0.7728 0.5803 0.3184 0.6399 0.4379 0.1202 0.1778 0.4635 -1.279 -1.6443 1.772 -2.073 -2.8001 -2.2205 0.0592 1.0203 -1.1151 -2.0332 1.7979 1.2986 -1.6017 -2.5609 2.0256 -1.1177 -0.3117 -1.049 0.8935 1.7403 1.1069 0.834 -0.0753 0.4143 -1.2 -2.0594 -2.5961 -0.8593 2.4864 2.1481 1.6542 -2.1478 -3.0349 -1.2863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0424C66400000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 145.621 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.311 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17989201543249348075 10533779 1 18116157857018345636 11409948 35 13542194853049612124 11443803 9 14056720153793793801 11966995 178 18413107265202288900 12013929 2 13038907720714021871 12013929 94 18411701028701938083 12089408 11 14273728526469354101 12144603 126 18131631171784214411 13947947 74 18410570686907037163 14344974 52 16950567713380705029 15064986 266 18337676309265752897 15247644 1 14979959168410679444 15289351 153 10303819774616850159 15419008 145 9511473220560049087 15840311 113 18343581876239323068 19841028 212 18337387120228170411 20105231 36 17846495941802089023 21591340 7 11891335348755534489 21781055 127 14764078904193439211 24771293 8 16081087043534357271 249057 3 16588027922783628459 2851757 15 8862939503405594073 335507 130 18113896070333980279 3525247 94 10953460726562104361 3552219 110 17989487420731431985 4149490 64 18187635865343898794 45270241 37 18412262822527909078 4874694 18 12468356842756306305 5381727 24 9439398030852914325 54583773 228 18410295800531587653 57303763 39 18262523710740789315 6057620 51 18335703806152540952 6058803 2 17696202405270015226 6691757 9 14549014421785610407 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 770.8 43.89 2.43 1.68 32.83 0.54 -0.16 -13.47 -14.74 -3.64 0.31 -2.04 -0.86 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1658.683 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 425.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 4 41 47 18 61 55 11 54 49 17 21 51 36 22 30 35 37 53 57 56 39 34 25 29 27 33 60 48 46 9 45 50 32 31 62 38 42 20 12 15 19 43 24 6 3 44 13 52 58 14 28 7 2 40 23 16 59 5 26 10 1 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.18 10 -0.62 11 -0.62 12 0.27 13 0.27 14 0.37 15 0.37 16 0.41 17 0.11 18 -0.14 19 0.54 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.54 24 -0.14 25 0.11 26 0.18 27 -0.15 28 -0.15 29 0.41 3 -0.57 31 0.31 32 -0.15 33 0.08 34 -0.15 35 0.08 36 0.47 37 0.28 38 0.28 39 0.28 4 -0.36 40 0.28 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.56 60 0.15 7 -0.81 8 -0.84 9 -0.6 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 3 10 11 36 cation 3 9 10 29 cation 6 10 11 29 30 31 36 rings 6 17 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 6 30 31 32 33 34 35 rings 6 7 8 12 13 14 15 rings 40 0 0 0 0 0 0 0 1 5