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-3.862 -3.0011 -1.1985 -2.1221 0.7033 4.9392 2.8379 2.2725 0.7651 -2.5365 1.0816 -0.5653 6.367 6.5883 7.2205 -0.3884 1.7097 -2.6673 0.8873 0.0561 -0.8575 -0.4833 -0.5984 -1.2496 0.7119 -1.2842 -0.4668 -1.096 -0.6955 -0.0858 0.5449 -0.463 0.518 -0.1107 -2.5709 -0.1182 -0.443 -0.1877 0.5778 0.2886 0.2102 0.7891 0.6119 0.5718 0.313 1.5179 0.5656 1.7704 1.2944 0.8277 1.5951 0.9844 -1.9829 -1.6541 -1.1434 -2.3705 -0.517 -1.4606 -0.5777 0.7081 1.2511 -3.2119 -2.9451 0.4941 -1.0462 -1.3875 0.3565 0.5422 1.6287 0.3661 -1.142 0.3347 0.1642 0.8981 -3.6052 1.8985 0.1946 2.3384 1.4911 1.5548 -0.1901 1.1082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C5000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.152 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18198058277781300180 10411042 1 18339358669114330403 11115154 58 17910352296114827183 11136131 41 17403728347699964145 11456790 92 18261403291185590035 11578080 2 17203056170575099554 12166972 35 17822003259172413294 12293681 160 17326651439630770260 12516196 113 18336822095325314938 12788726 201 18336842968928884319 13140716 1 18411701010756814005 13383665 225 18337126592275336894 133893 2 16805904978011370438 13540713 5 18115325414043980300 13692114 37 18126288537210650061 13782708 43 17917716743473185830 14028597 1 17968087591222581883 140371 6 18334017198513800562 14068700 675 18040988575208972146 14068700 686 18271807883018469710 14150022 121 18410844465840442824 14400156 260 18267045992816332705 14400156 266 18260275131777218662 14705955 166 18342163454498918746 15131766 46 16269369790419304018 15400415 2 17474952026081686512 15775530 1 17627535755751177502 15927050 60 17834116346869025339 15968369 153 18130495422811019556 16992752 21 18338243756044840374 17980427 26 17332514082905626501 18365409 1 18194396702661658077 19301679 30 18411419488304114570 20642791 13 18336263445129762570 2132832 1 18187649132454846236 21344244 78 18265325278297943266 22223350 30 17911818881127638054 22889206 1 17407948255493729529 23559900 14 17169266151092731127 23845131 108 17763459517854551025 23929065 36 18340758256873847809 25147074 1 18114475508640373124 2747138 104 18338231669996651314 3004659 81 17894910784510456350 345986 75 18042663105236925811 3552219 110 18186805815773976268 376196 1 17410766969583753653 3886686 26 17980199682544244298 4015057 19 18120083147008203875 469060 322 17313658244837599806 57527295 17 17901112141944826831 6004065 56 18122333842582777355 6086070 43 18051414260665304663 653340 110 18340484448281963107 79837 15 18123756348767444289 9658208 31 17909843037167698932 9777508 108 18124875659782562905 9896288 288 18339917104999296634 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.46 13.93 6.73 1.57 7.07 11.67 -0.71 -16 5.1 -10.74 2.03 1.91 0.29 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1497.359 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 31 40 3 10 12 20 22 47 45 41 9 26 38 44 6 49 36 25 46 21 37 11 35 39 43 27 16 17 48 29 18 13 5 34 8 4 15 28 19 14 32 42 30 2 7 23 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 0.45 14 -0.33 16 0.57 17 0.06 18 0.41 19 -0.15 2 -0.57 20 0.28 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.36 44 0.27 5 -0.51 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.03 8 0.16 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 17 21 22 23 24 rings 5 7 12 14 15 19 rings 6 15 19 25 26 28 29 rings 6 27 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings 35 1 1 0 0 0 0 0 1 1