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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 -3.3927 -6.063 -1.4742 4.9055 -1.7475 0.5996 1.1324 6.2677 4.865 7.241 5.7923 7.2203 -0.3521 3.979 0.1477 -2.6738 2.5685 0.4719 1.5603 -3.2232 -2.1874 -4.1719 1.3954 1.715 -3.6287 -4.656 1.8494 2.5352 -4.1732 -4.4507 2.6644 3.0025 -5.5396 -5.8172 -6.3617 6.2805 6.6168 5.1508 3.8508 8.2557 6.9743 5.4235 5.7782 7.6495 7.8432 -0.2538 4.2197 4.071 -0.4953 0.0709 -3.5053 -2.1601 2.3721 1.7527 -3.7368 -2.3842 0.1816 -3.6624 -5.0353 -5.1959 -5.3337 -3.8162 1.5858 2.8044 -4.0362 3.0419 3.6385 -6.4568 -7.4254 -2.2882 -2.7394 -0.1427 1.6698 0.7076 -1.0647 -0.7483 2.15 0.8483 0.9822 -0.3621 0.0632 1.0028 2.7962 2.0792 1.0225 2.3798 -0.269 2.5087 2.4418 0.1498 2.7847 -2.1283 -1.9079 -0.101 4.2236 -3.2307 -2.8319 -1.3274 0.8914 -4.1402 -3.9463 -1.5615 0.6572 -0.5692 2.734 2.809 1.4392 0.4737 1.3654 0.4079 -1.0306 -0.9334 0.5875 -0.8189 1.4222 3.5537 3.3015 2.9656 1.7371 0.3123 0.874 1.9474 2.9458 2.6023 3.1492 -0.9011 2.6358 2.1097 4.3981 4.4475 4.9242 -3.3789 -2.6891 1.8467 -5.0143 -4.6702 1.429 -0.752 -0.1157 -0.4192 -1.81 -0.7882 0.3635 1.6764 -0.458 -1.0601 0.4297 -1.2282 0.3101 -0.012 0.6089 -0.6769 -0.3726 1.4503 -0.9638 0.572 -0.0885 1.3538 -0.8509 2.5046 1.3362 -0.0007 -1.0108 2.4152 2.0612 -0.6701 -0.6299 -1.5449 1.3792 0.0379 -0.783 -1.698 -1.3171 -1.9885 -0.2542 1.3102 0.6075 -1.3844 -2.1246 -0.4782 1.2452 0.8505 -0.1961 1.6203 -1.435 0.2935 -0.3008 -1.4113 1.4591 2.4081 -1.9424 0.8882 0.4028 1.3649 2.5828 3.4636 2.4858 1.479 3.245 2.4638 3.1022 -1.7117 -1.8564 1.9041 -0.465 -2.1161 -1.437 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042829CA00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.527 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18341057397299096484 11135609 187 18262232343768450908 11135926 11 18408882945343228157 11421498 54 18272090560659031961 11578080 2 17315052399268355013 12788726 201 18060134332945032937 13540713 5 18271244894436138393 1361 2 18334572478103147132 13726171 33 17631746979658483729 14784336 7 18342737455393305248 15183329 4 18334858333836353908 15328829 1 18272932704856476121 15420108 30 18127982914039956105 15684973 49 17631438000338762071 16112460 7 18268148652697165761 19311894 1 17699847624864544087 20028762 73 18412542137568664542 21344244 246 18408039607325256222 21814621 53 16845579665325348680 23559900 14 18267000822755692927 23569917 315 18410013248120141458 244849 19 17168718397160630633 25147074 1 18200029534810651457 266924 1 18343302548540389361 3383291 50 18337674235050120362 484989 97 18117283768749227642 5265222 85 17898858121569506420 59755656 215 18260822713536002452 6138700 20 18334292072684121684 6669772 16 17770484645848038552 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 679.94 16.6 4.87 1.95 5.6 1.85 -0.87 -4.68 5.65 1.34 -2.46 -2.37 -0.76 -5.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1439.781 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 381.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 18 79 82 43 47 60 57 29 68 37 31 17 22 67 78 32 8 80 52 9 28 77 35 23 48 53 27 45 76 41 39 42 11 24 70 36 65 54 75 25 33 74 20 63 62 1 64 59 15 50 56 13 69 46 30 7 55 26 81 6 5 71 66 72 51 19 16 44 4 58 3 73 38 10 61 40 12 21 34 14 49 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 13 0.48 14 0.41 15 0.14 16 0.3 17 -0.29 18 0.01 19 -0.29 2 -0.19 21 0.54 23 -0.15 24 0.23 25 0.09 27 -0.15 28 -0.15 29 0.19 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 4 -0.81 5 -0.66 53 0.15 54 0.15 57 0.27 6 0.03 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 8 0.27 9 0.27 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 9 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 6 donor 3 6 7 18 cation 5 6 7 18 23 24 rings 6 23 24 27 28 31 32 rings 6 25 29 30 33 34 35 rings 6 4 8 9 10 11 12 rings 35 1 0 1 1 0 1 0 1 1