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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 2.5809 -3.466 -4.1234 3.9428 1.5259 -2.3402 -0.4505 0.0677 0.3158 1.2614 -1.2563 0.2464 -0.8625 -2.2747 1.376 2.5548 3.6643 -5.5204 -3.3853 0.9077 -4.4618 -6.8701 -6.7019 3.3136 4.7411 -2.7891 4.7574 2.7447 -1.3076 1.7444 3.5911 3.097 3.3768 -0.4005 0.5059 2.072 0.9991 -1.2176 -1.465 -2.9045 4.1309 -5.1426 -4.0057 -4.8968 -7.1067 -6.7706 -7.0503 -7.3916 3.064 4.3982 5.6802 2.5468 -2.1935 -2.7813 5.4756 4.8807 3.1579 -0.9721 -2.3378 -1.2422 1.3109 4.6458 -4.4322 4.1892 2.6361 2.9763 -3.2198 -2.3759 0.9993 4.658 -2.175 -0.4671 2.7339 -0.9062 -1.6475 -1.6838 -1.2558 0.6376 1.4403 1.0157 1.4465 -2.901 -3.2818 -1.1445 -1.1472 2.7677 -0.2995 -0.547 -1.5541 -4.3116 -4.2757 1.4479 -4.8375 1.2229 3.9015 3.8658 2.3131 3.6141 5.9665 -2.4338 -1.0243 -1.0929 -2.4889 -0.9983 -2.329 1.4665 -2.3783 -1.833 0.2987 0.3784 -2.5463 -1.2009 0.4828 -0.8621 -3.9026 -5.0001 -3.8315 -5.0393 1.0172 2.5347 -4.3393 -5.9196 0.2196 4.6061 3.6251 4.3554 4.8573 2.1323 1.2795 6.6728 6.1003 6.2158 2.0527 0.2061 -2.1678 0.6741 0.3134 -0.507 -0.272 -0.4248 0.9124 -1.0238 -1.1298 -0.312 -0.431 -0.6576 -0.0381 0.8589 -0.1378 1.3712 0.1284 -0.0301 0.7597 1.6415 0.5418 -1.2318 0.3451 -2.03 -1.0919 0.2177 -0.2883 0.2038 0.4529 0.443 0.6508 1.1693 1.7911 -1.4562 -1.7179 -2.1945 -1.0639 0.1127 -0.5606 2.1182 1.5567 0.023 0.6994 -0.4797 1.3586 2.5371 -2.2142 1.0931 0.6854 -0.9417 -2.8422 -2.1495 -1.7533 -1.1792 0.2376 0.4769 -0.0599 -1.2801 0.1864 0.6461 -3.0461 0.8514 1.4467 -0.3378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D1200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.0256 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.008 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18192704760039935668 10411042 1 18267309720592673486 1100329 8 17834672699694449820 11297750 10 18187647947460675517 11488393 25 18410567396671625591 11578080 2 17241872225317518783 11763715 3 17977690627169584310 12293681 160 17181912373258449477 12788726 201 17328571831098059814 12988421 55 17979620557280041993 13140716 1 18123468546908202520 13540713 4 18114169823212615717 13540713 5 17988076811943369319 13785724 45 18198073494591862843 14114211 80 17761227895686556612 14363568 33 18411985754103299822 14444916 359 18193846075022194996 14739800 52 17632016455071316313 14790565 3 17977386367069848525 14955137 171 18268434520876936839 15064981 194 17617118910334234742 15324884 4 17838867392699901850 15420108 30 18057325200689623183 15927050 60 18125728043593686262 19319366 153 18057044824839405337 19611394 137 18261390019198887026 20028762 73 17475803524796490127 20101258 96 18051979121425102034 20739085 24 18044662133667665845 21927370 108 18125729976255103242 22182313 1 17895463796394137255 23559900 14 18264753386022099599 24771750 20 18190753105910541996 249999 5 18339084898918357603 25223398 141 17098908123845051445 3411729 13 18271254936074593705 3418910 222 18194971747828494894 5171179 24 18335986376736081289 5265222 85 18045786947369860676 5385378 56 18339369685668313849 6673363 416 18125171434098905070 6691757 9 17549792909878915288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.7 11.48 8.01 1.41 16.92 5.43 0.23 -10.09 -3.6 -16.83 -0.85 1.06 -0.54 2.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1390.767 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 31 10 18 29 30 25 27 34 20 19 33 22 28 5 24 13 21 8 17 23 14 16 32 3 9 6 26 2 4 12 7 11 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.57 10 0.22 11 0.3 12 -0.16 13 -0.33 14 0.48 16 0.58 17 0.05 18 -0.19 19 0.57 2 -0.57 20 -0.15 21 0.16 22 -0.2 23 -0.2 26 0.28 28 -0.15 29 0.26 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.36 42 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.51 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.4 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 7 cation 4 17 24 25 27 rings 4 5 8 9 10 rings 5 7 12 13 15 20 rings 6 15 20 28 30 31 32 rings 6 6 8 11 12 13 14 rings 33 1 1 0 0 0 0 0 1 1