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-1.9262 0.3501 -0.1895 0.1464 -0.1697 -2.4058 -0.1237 -1.3216 1.1469 -1.5275 2.4615 0.4954 -1.6666 2.29 2.4167 -0.8867 0.3991 1.6486 0.4289 -1.6733 -1.5956 0.2604 -2.6382 0.6422 -0.4012 0.4507 -3.4623 -1.3676 -2.0936 2.1484 1.1132 1.0048 -1.5706 -1.902 3.4859 2.4744 2.185 0.4889 1.4972 -0.2844 -1.6634 -2.0628 -2.3038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03438C8B00000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.7183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.003 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17833548999365114650 10693767 8 17988365854615428710 11135926 11 18411139121264799370 11181472 205 18200592472739351693 11227688 84 17330851118709019911 11488393 25 18189327974988881066 11719270 70 18336815430110558370 11991303 11 18042412494528381790 12107183 9 17552645747336030449 12236239 1 17489591151441909265 12597179 24 18187082883750725082 12730499 353 18334580135307422434 12788726 201 17203336555262802161 13150687 139 18410301320355704966 13540713 5 17985271767915498417 1361 2 18337943605806800893 13911987 19 18336835281312289388 13968360 50 18335974307994614830 140371 6 17967543367295175533 14415360 78 18195243545569050596 14840074 17 18413387640261262117 15183329 4 18131913771536487141 15250474 111 18058997416268345223 15274700 147 15661707303033427365 15276724 80 18265609884960694309 15324884 4 17970932152562878674 15328829 1 17632307761333922065 15484559 13 18413669106827762894 16991971 28 18120933898552062402 16993427 108 17101693156153565410 17138139 8 17558522928596285839 17980427 23 16878792745613732582 19304671 126 17391315596141220365 19319366 153 18200579380533951070 20511986 3 17703495645663323077 21033648 144 18188485895153110069 21033648 29 17385718106702863797 21049683 118 18123443215918656850 21344244 246 18200597995671811838 21968339 14 18263910090821165214 22182313 1 17604158034579889819 2260408 40 18116458976351911081 23516275 137 17273724038062019287 23522609 53 17845673477129373377 23559900 14 18408318886855682498 23569914 152 16892821088735507551 24771750 20 17388840844169394237 25223398 141 17971480847166922898 255183 451 17913210849932424046 3103668 31 17905047302223895350 3178227 256 18335989701262373082 335352 9 18411140256396714620 34797466 226 16878236273114337783 4073 2 18260271841785225219 504843 32 18043818791243333418 6025842 7 18410848837299602286 6669772 16 18040713641309601211 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.43 15.76 4.56 1.7 16.57 5.51 -0.12 -9.07 -4.15 -9.49 0.27 3.13 -0.03 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1293.366 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.3 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 8 48 27 58 41 69 72 51 52 62 64 28 29 47 38 12 70 18 20 25 65 68 57 54 4 50 67 49 61 7 16 32 39 6 75 46 55 11 33 19 1 60 74 23 13 71 42 26 30 56 36 34 66 59 22 63 73 15 21 43 40 45 53 9 17 37 35 44 10 24 31 14 2 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.1 15 0.31 16 0.48 17 0.08 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 4 -0.84 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.84 52 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 18 26 27 hydrophobe 3 4 6 12 cation 3 6 7 16 cation 6 13 17 19 23 24 28 rings 6 14 15 20 21 22 25 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 15 16 rings 31 0 0 0 0 0 0 0 1 4