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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 -2.727 -3.1478 2.782 4.1372 1.8247 -1.9923 -0.1562 0.4077 1.6486 0.5665 -0.8586 0.5626 -1.9309 -0.5428 1.6616 -3.0737 -4.1933 1.1808 2.814 -2.3497 -5.5107 -3.9181 3.0105 3.9821 -6.6762 -5.0855 1.9875 -6.3995 3.8267 3.3217 5.0262 6.2606 3.5611 1.4514 2.4798 0.6826 -0.1565 -1.0608 -0.7481 -2.5775 -0.7605 -4.3241 -1.5446 -3.2191 -5.7197 -5.4503 -3.7394 -3.0038 3.4313 3.6232 4.4196 -7.5889 -6.8593 -5.1737 -4.8859 -7.2239 -6.361 1.5341 4.8664 -2.9961 4.592 5.3427 6.7487 6.9826 5.9956 2.7638 3.2294 4.3498 2.7459 -2.5608 -3.4811 4.4783 -2.3329 -0.6082 2.5855 -1.0372 -1.7733 -1.8511 -1.3542 0.499 0.8812 1.3007 1.2979 -1.3292 -0.5307 2.6136 -3.0763 1.3871 -1.2814 -0.2702 1.0683 -3.3706 -0.5602 0.4525 3.7015 -0.2972 2.148 3.4446 -4.1982 -4.4741 5.7828 -2.5467 -1.1529 -1.2772 -2.6571 -2.4304 -1.0312 1.323 3.3951 0.4168 1.3 0.8323 -1.3977 -2.2955 -1.2215 0.3201 0.068 -3.9104 -2.4214 -1.1578 0.3926 1.4638 0.5637 0.2809 -1.2518 4.6849 1.9627 3.0463 -5.1556 -3.6819 -3.5398 -5.0726 -5.0255 5.8661 6.085 6.4816 2.2951 0.4485 -1.7773 -0.951 -0.0342 0.9697 0.4199 0.738 1.2912 -0.5701 1.5553 0.5269 1.0318 0.6803 0.1275 0.451 -0.1426 0.0791 -0.6162 2.4116 0.0597 -1.6242 -0.2134 0.2863 -0.6123 -2.2917 -0.276 -2.09 -0.5708 -0.5987 -0.445 0.4019 -0.9606 2.0413 1.6339 -1.4941 -0.7285 1.5675 2.5975 0.2702 0.4538 0.3876 3.1495 2.7806 1.1305 -0.357 -2.1431 -1.7541 -0.2067 1.1697 0.6159 -0.5089 -0.1004 -1.876 -3.3634 -2.5223 -2.6291 -0.2867 -0.8298 3.1799 -0.7589 -1.36 0.697 -0.1622 1.3096 -1.7069 0.0387 -1.2585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B7A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.4788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.157 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17899698161485806621 10411042 1 18265335002299515362 10675989 125 18337957908116890328 11135609 187 18122911090429391369 11135926 11 18339932635363330569 11477941 20 17695100741737322638 11488393 25 18409735087902517850 11578080 2 17530690921884392743 12293681 160 17769667712729528289 13009979 54 17988361443082115507 133893 2 18337406979660126296 13540713 4 17968666029244966115 13540713 5 18129959896534864169 13911987 19 17980490279989384569 140371 6 18412261718389375026 14068700 675 18058716997489553155 14508225 48 18265892450019664982 15021287 119 18196667202736076331 15198563 99 17978227158836878966 15439362 3 18336263551923040084 17686467 74 18198334075650561546 18365409 1 17269467644584748233 19319366 153 18128249197653634925 21033648 144 17898857013114736393 2132832 1 18200593588232804507 21344244 246 18410570691550033734 21927370 108 18194414281287716618 23559900 14 18408880733098142859 244849 19 17749404697135032195 24771293 8 18271244907832743386 25147074 1 18059587845247881585 3380486 145 17761790463334634458 376196 1 17899128592623609752 3882209 13 18264759970834523374 4066623 53 18042396950539948220 4280585 95 18194113019655018898 44802255 64 17612322153071611428 46194498 28 18335966628830161879 508180 173 17679298572916664909 5265222 85 17614291382106310957 57527293 21 17625265213212168066 5969126 39 18125430909372033446 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 640.7 12.72 6.79 1.74 11.76 4.3 -0.13 -8.25 6.27 -17.3 1.72 2.31 0.36 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1376.743 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 353.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 2 29 13 27 37 32 20 11 17 10 33 4 9 21 34 26 5 31 19 36 24 14 3 35 38 7 22 12 25 6 15 30 18 23 28 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.57 17 0.06 18 -0.15 19 0.57 2 -0.57 20 0.28 23 -0.15 24 0.06 27 -0.15 29 -0.15 3 -0.57 30 0.08 33 0.28 4 -0.36 41 0.27 49 0.15 5 -0.51 58 0.15 59 0.15 6 -0.66 60 0.4 7 0.03 8 0.16 9 0.22 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 14 15 18 rings 6 15 18 23 27 29 30 rings 6 17 21 22 25 26 28 rings 6 6 8 11 12 13 14 rings 33 1 1 0 0 0 0 0 1 1