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10 11 14 41 3 1 9 10 12 15 42 3 1 27 1 26 29 32 67 3 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 71 72 73 74 75 76 4.051 -1.0111 -1.6344 3.0092 -5.6511 -2.0418 1.6331 -8.125 -6.5591 -7.9251 -6.919 -5.4286 -4.5353 -8.3893 -6.335 -4.4786 -3.3186 -1.2929 0.0182 1.4488 0.2153 1.0478 2.4781 0.4488 2.2706 2.8759 4.1003 0.0595 5.2419 -1.2782 1.0354 6.5395 -1.64 0.6738 -0.6639 6.8762 7.4331 8.1067 8.6634 9.0002 -9.0155 -6.5453 -8.0023 -8.7303 -7.0866 -6.8985 -5.3359 -4.485 -4.5912 -3.5929 -7.5393 -9.2615 -8.597 -6.331 -7.1245 -5.3762 -4.3815 -5.4 -3.328 -3.4223 -1.6712 -0.6232 0.9214 0.6576 -0.3688 3.0622 5.2659 -2.0478 2.089 -2.6816 1.4333 6.1904 7.1852 8.3691 9.3593 9.9582 -1.4238 4.1016 -3.9043 2.1962 -0.4718 -1.6606 0.5417 -0.2856 0.4798 0.6737 -0.2144 0.5156 -0.4623 -1.719 1.5422 -1.7859 -1.8358 -2.7261 -2.3806 -0.7575 -1.1215 -3.3093 -1.7095 1.3822 -2.977 1.0789 0.282 2.1073 0.936 2.4243 2.4639 0.3125 3.098 3.1376 3.4546 0.009 0.0251 -0.582 -0.566 -0.8695 0.0415 -0.4991 1.7045 0.5466 -0.9414 0.7767 1.5254 0.2936 0.3903 -0.3559 -2.1439 -1.7521 -2.3711 2.55 1.4995 1.386 -2.6145 -1.9587 -2.794 -1.0402 -0.7167 -0.4381 -4.2946 2.1404 0.7768 -3.724 2.0232 2.1507 2.2513 3.3438 3.4178 0.2275 0.2565 -0.8184 -0.7898 -1.3297 -1.207 3.4801 1.3716 -1.8993 -0.2667 1.7975 -1.0323 -0.521 -2.3752 -1.7026 0.4314 -1.3334 0.6794 -0.9932 -3.451 1.4437 2.4338 1.3111 0.704 -0.4456 0.1318 0.7054 -0.4424 -1.2291 0.1307 -1.3904 -1.1023 0.0266 -0.8473 0.2627 0.9571 -0.5442 1.4292 2.1237 2.3598 0.7749 -1.5759 1.0624 -1.2886 0.0306 0.0315 -2.872 -1.3311 -2.4365 1.233 0.9056 -0.9103 -1.8483 1.3684 0.1271 -1.5357 -1.6547 -0.138 -3.022 -4.2087 -3.9566 0.73 2.0092 2.9647 3.1796 1.7802 0.1065 1.1452 -1.9941 -1.639 0.1315 -0.8102 -0.4543 0.8149 1.6136 2.8477 1.5899 -2.6091 2.0894 -2.0918 0.2543 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0404D0FA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 106.8375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 15719389564727814364 11135926 11 18336273362192931139 11146851 88 18334859428414132636 11513181 2 17770241378583966487 12758862 11 18113902709873689584 13811026 1 18410856598421219442 13947947 74 18334571314383866277 14040221 97 17901953264488818124 14117953 113 18187090555210961038 15351339 4 18336542716719088163 21223535 225 18060430088799273281 21814621 53 16806176608311654352 24180151 40 18268149756145104402 24893992 56 18188213216913253587 392239 28 18200615634838401704 6004065 56 18131071588452319323 6009941 240 16733272329964002026 6086070 43 18200871897861329155 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 793.08 24.26 4.09 2.59 2.97 0.76 0.32 -4.93 -14.33 -1.66 3.54 -3.25 2 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1689.543 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 444.9 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 32 78 70 91 39 67 37 90 38 77 42 80 10 81 74 61 69 76 75 92 16 84 46 21 25 88 33 15 24 31 86 7 5 47 68 50 56 73 51 19 59 58 53 48 17 43 13 6 41 29 22 14 60 66 83 30 71 87 54 28 64 20 89 35 45 23 49 52 82 72 79 8 62 26 11 36 85 40 55 18 3 9 93 2 4 12 63 57 44 65 27 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.2 11 0.27 12 0.27 13 0.27 17 0.3 18 0.54 19 0.09 2 -0.19 20 0.12 21 -0.15 22 -0.15 23 0.1 24 0.44 25 -0.15 26 0.62 27 0.12 28 -0.14 29 -0.18 3 -0.57 30 -0.15 31 -0.15 32 0.03 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.81 6 -0.73 61 0.37 62 0.15 63 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.48 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 1 7 20 23 26 27 rings 6 19 20 21 22 23 25 rings 6 28 30 31 33 34 35 rings 6 32 36 37 38 39 40 rings 6 5 8 9 10 11 12 rings 40 2 0 2 1 0 1 0 1 2