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-3.288 -2.0262 -4.3694 -3.33 4.9861 -5.6805 5.3208 4.7044 -6.5618 -6.062 5.3748 4.7587 -7.7574 -7.2574 5.0938 -8.1051 0.3322 1.6439 1.2168 0.1989 0.9943 2.7944 3.615 2.5949 2.1988 -3.2011 -3.5508 -1.1936 -1.9042 -5.3154 -4.1242 -3.2976 -3.4071 5.5421 4.4382 -6.3174 -5.4333 5.6367 4.5361 -8.4165 -7.5301 -9.0359 4.7917 -1.1961 -3.4305 -1.2368 -1.9645 -1.5447 -1.523 -0.072 -1.4903 -2.0481 -1.5953 -1.3792 -0.9353 -2.2422 -2.1873 -0.109 -1.232 0.2888 0.4931 0.6408 0.7951 1.49 0.7342 1.3012 2.1301 2.8249 1.4479 2.015 3.1449 2.0885 -0.438 -3.1299 -1.9058 -1.1472 -2.6539 -0.3183 -1.8483 -1.0914 0.1409 -3.0436 -2.5795 0.144 0.4665 -1.785 -0.8886 1.3702 -0.2147 0.021 1.2626 0.2584 1.2541 2.3645 3.6053 1.5076 2.5112 2.6441 1.061 -0.7382 0.8208 -2.1707 0.1547 -0.3926 0.2545 0.0046 0.3231 1.2689 -1.131 1.0358 -1.3271 0.4927 0.3931 -0.1263 0.893 -0.8187 -0.2306 -0.0794 1.0795 -1.1507 1.0236 -1.2712 1.4807 -0.7498 0.9393 -1.3553 0.566 -0.2499 0.5979 1.1214 2.3118 -1.8188 -1.417 1.293 1.6933 -2.3649 -1.1454 1.0705 -0.5971 -0.7843 0.7998 0.9391 1.9054 -0.9989 -1.7901 1.8079 -2.1783 1.9707 -2.1575 2.5093 -1.4729 1.8005 -2.2821 -0.3155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00493F5600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.0403 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17240491295096102431 10554248 39 17346328054812977895 10673678 19 18272092720494909498 10675989 125 18271522113280367344 11007060 377 18260269673006128059 11017883 126 16988004877811299590 11135609 127 18131624604399521128 11386260 185 18131357380324908540 11456790 92 18042116579812879080 11621639 179 18270407230597621900 12342043 65 8285936648482264454 12422481 6 16805311197859811582 12539747 72 17894635847016919507 12623949 98 7997698614445796120 12661589 4 9007060201413048128 12925494 130 18337670935396976456 13782708 43 7997977860091879995 13878862 14 18271515447374247532 14211702 104 9799696999857303867 14556957 393 17060066913067119521 14565420 104 18114178614657587211 14598715 104 17604140425525596301 14739800 52 18187917357309781723 15183329 4 14764348232475025059 17134984 74 11024105456510598660 18335252 114 18201722821725248390 19053607 189 18121216743522840588 20691028 202 18409167710428651529 20715895 44 18411697712459015504 21033648 29 18186522141689743538 23559900 14 18412830192615224498 23569914 2 17907535368278022029 249057 3 18341333306404756854 27425 322 18343018891520255175 2748736 6 18337101350119866245 2838139 119 18337384955479464527 328310 630 18060707187040479737 3472631 163 18412544306042079591 3504750 166 11169910581716483291 3525247 18 17625529460474526633 3534868 343 17058945350707804414 4093350 32 17989209226639639230 4408954 64 17242986014414216664 44317340 157 18341897389374579615 5104073 3 17894625989212757706 5223283 242 17770525061189678574 5718773 13 9439410124932128969 58902169 19 17489298664147797405 59682541 35 17895487956075774673 59682541 52 17060341794804494662 60123966 16 18060148652334336646 6898599 12 18059008527037347919 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.55 22.67 4.23 1.46 30.63 3.17 0.26 21.07 0.53 -5.8 -1.15 -0.76 0.13 2.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1234.648 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 5 55 8 57 58 14 31 21 17 41 44 54 42 19 47 50 52 46 38 20 62 53 11 64 9 25 27 10 61 28 12 32 23 7 63 43 34 56 24 59 39 13 30 18 2 29 49 4 16 48 6 35 60 45 33 22 3 37 40 36 51 15 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.18 12 0.36 13 0.36 14 0.57 15 0.3 16 0.3 17 0.37 18 0.37 19 -0.01 2 1.45 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 -0.15 4 -0.65 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.85 7 -0.66 8 -0.84 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 6 19 21 22 25 26 29 rings 6 20 23 24 27 28 30 rings 6 6 9 10 11 12 13 rings 6 7 8 15 16 17 18 rings 30 0 0 0 0 0 0 0 1 1