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0.3627 1.0859 1.3741 -0.2111 -0.0746 0.8158 -1.1543 1.3899 -0.0952 0.3682 0.8385 2.3788 1.6906 -1.2772 2.2523 0.0769 -1.8471 -0.2001 1.3901 -0.2062 -2.5384 2.8403 -0.6117 -1.558 1.7065 -1.467 -2.6269 -0.148 0.8968 -0.6994 -0.6746 2.1774 1.8838 -0.1039 3.1211 2.3739 2.7556 3.2726 2.3538 0.8017 -2.5848 0.6812 2.2041 -0.6478 -3.4395 2.151 2.9123 3.8281 -2.0894 0.7079 2.366 1.6508 -3.6093 1.3334 -1.5139 0.1131 -1.061 -1.4822 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0384F61E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.1975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.659 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18335128774461611505 10670039 82 18410299077923606172 10871710 139 18335707083487037089 10940486 97 17916294108765579919 10985338 15 17337337185572937953 11421498 54 18188196608137284155 11477941 20 18342738529161386244 11513181 2 18193286187132471446 12107698 1 18412829097023479060 12788726 201 18334577919019745738 13617811 41 18412261740169965343 13782708 43 17275105016113130438 13911987 19 18040156231958689915 14068700 675 18408886247704256405 14114211 80 17480031791245251840 14294032 229 18268717099940077385 14556957 393 18260556610163244805 14910302 57 17632576033095835086 15145343 40 18188479307263705982 15198563 99 18341611478419839717 15419008 47 17846499231841787968 15444296 121 18412552033553291355 15444296 9 18056453253588356432 15448158 71 17682683913521734096 15538507 32 18262805188798904044 15705408 1 17975673285631160653 15961568 22 18197205057270076496 16994733 274 15647326395896151181 17686467 74 18129380561607872160 19319366 153 17968360287529395171 20587220 46 16121609837093864775 21033650 10 18342188726297607930 21049683 271 18040717000759288613 21641784 216 18335699412469835037 21792964 463 17605283886936546805 21792965 68 18041009436276105156 22122407 14 15647051534694133942 22907989 373 18125149434558320413 23516275 100 18123744512345102408 23576562 1 18267851956920393605 24180151 248 17984715420023676023 255183 451 17983847063857556727 4017518 198 17049351364833050888 437795 70 18272377481226927682 46194498 28 17632293510811580128 469060 322 18408890603407301497 497634 4 17060071310548848106 5252454 2 17981055106621968944 563151 74 14923942354037080224 57527306 92 18335141999066576687 6058803 2 17828194398615641739 6608658 132 18336266760422171309 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.76 17.48 4.85 2.48 10.57 8.34 0.42 -5.11 -10.72 -5.43 0.33 3.68 -1.05 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1529.281 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 410 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 3 12 19 22 26 24 21 6 13 23 15 25 10 4 14 8 20 11 16 9 7 17 5 2 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.18 10 0.2 11 0.04 12 -0.14 13 0.1 14 -0.11 15 -0.14 16 0.37 17 -0.15 18 0.1 19 0.14 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 0.18 28 -0.15 3 -0.08 30 0.18 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 0.14 38 0.15 4 -0.2 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.18 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 0.66 8 0.33 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 29 hydrophobe 1 6 cation 5 3 5 8 9 11 rings 5 4 6 10 13 18 rings 6 13 18 22 25 30 31 rings 6 15 23 24 32 33 34 rings 6 8 11 20 21 27 28 rings 35 0 0 0 2 0 2 0 1 1