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38 2 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 3.332 3.5797 3.8743 -6.6325 -4.2123 1.8195 -1.9914 -4.8333 1.5964 0.134 0.642 -0.4173 2.0369 3.0023 -0.6752 -1.7516 3.5379 -2.4924 -0.1983 2.4238 4.3215 2.0002 -3.9229 0.7855 1.2462 -0.7216 2.2854 3.3043 4.3282 -4.4981 -6.266 3.589 2.4503 0.7229 -0.2612 -5.2268 -6.9114 2.1484 0.8608 0.2594 1.5937 1.6683 -2.1875 3.8595 4.1168 2.1376 1.5495 3.1725 4.1732 4.7557 5.0668 1.8844 2.4001 0.9719 1.176 -1.4861 3.7766 2.8495 5.1547 4.7627 -4.8567 -3.429 -6.4506 -6.6884 4.2328 3.2146 4.8349 1.8251 1.0695 -0.6663 -5.0752 -4.8505 -6.5522 -7.9978 -3.1273 -3.6647 -0.1624 0.6271 -0.9954 -2.4712 0.2745 -0.6055 -1.0227 -0.8149 -2.9907 -1.9545 -0.6873 -4.528 0.2765 -2.0051 -0.4864 -0.8625 1.5309 -5.6865 -4.9467 -4.0778 -0.8236 2.2468 3.4602 2.0286 4.2172 3.5533 4.6611 -0.4729 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Software 2019.06.18 122.9625 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.904 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17761193816080639600 11093857 51 18042425671213278916 11115154 58 18048870798465378485 11331351 85 17841438029732383929 11505856 67 17329453652793852292 12160290 23 17107648059240630035 12422481 6 17827062206709219888 12788726 201 17538558808519099619 12988421 55 17980776148939192553 15324884 4 17903101128419717706 15420108 30 17977651332307506304 15439362 3 18410565224241405497 15968369 26 17968917752455996069 19246450 95 18048296032661852744 21033648 29 17836633502979820193 21133410 230 18335692794626988544 23536364 44 17682109985932065095 238918 7 18043795684266540045 23929065 36 17471833828411348762 24771750 20 17899158257936070389 255183 313 17114683250427453675 3534868 343 18048612421258829214 376196 1 18190738837243402331 4017518 198 18124310773600958756 504843 32 17691960883634533236 508180 173 17899695666479286745 5171179 24 18337382730728953489 5385378 56 18337394958706431201 6058803 2 16963522950192390570 6371380 46 18196380445003215340 70251023 43 18047759200035149483 9981440 41 17904484352696514691 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 726.87 11.2 9.42 2.03 23.43 1.63 0.45 1.58 0 -20.61 -1.41 -0.23 0.27 3.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1552.098 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 407.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 15 17 20 24 21 9 6 10 2 5 13 14 12 16 25 4 18 11 8 19 23 22 3 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 18 0.4 2 -0.5 23 0.54 24 -0.15 25 0.03 26 -0.15 27 -0.17 28 0.14 3 -0.68 30 0.3 31 0.3 32 0.14 33 -0.29 34 -0.15 35 -0.15 36 0.28 37 0.28 4 -0.56 43 0.15 5 -0.57 55 0.15 56 0.15 6 -0.6 67 0.4 68 0.15 69 0.15 7 -0.62 70 0.15 8 -0.66 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 14 20 21 22 hydrophobe 5 27 28 29 32 33 rings 5 6 9 10 11 12 rings 6 19 24 25 26 34 35 rings 6 4 8 30 31 36 37 rings 6 7 10 12 15 16 18 rings 37 2 2 0 0 0 0 0 1 1