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-7.6405 0.033 1.4041 -0.7645 0.0214 -0.0372 0.1977 0.0153 0.0164 0.0053 -0.0324 0.5901 -0.549 0.0523 -0.0257 -0.2688 -0.6329 0.5928 -0.0031 0.009 -0.6215 0.6042 0.0122 0.0132 0.0188 0.0051 0.0075 0.0217 0.02 -1.0212 1.068 0.0284 -1.0178 1.0713 -0.0002 -0.8318 -0.0017 -0.6788 0.9858 1.6779 0.4009 0.6133 -0.4391 -1.6213 -1.0005 -0.1267 0.3132 -1.3284 -1.1371 1.0929 -1.1298 1.1254 -0.0237 0.0374 0.024 0.0057 -1.8472 1.8954 -1.8441 1.8937 -0.2902 -1.845 -0.8679 -0.2741 -0.7279 0.9962 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC4F4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.8245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.032 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10411042 1 17329711436236261135 10673678 19 18410288112582247945 10675989 125 18408605885387890712 10816530 23 18412542111551564971 10937287 8 18338517422438554170 11059845 2 17976853937987106824 11062273 19 18122615321928360406 11135609 127 18410017667276894685 11374522 174 18199734882453063613 11505856 67 17975421213336023495 12107183 9 18197517134400110568 12677640 9 17761489188902230117 13944108 23 18410008862647055644 14068700 686 18340482284399622291 14400156 413 18123200262610066629 14790565 3 18410292489069701871 14937079 2 18411139169580175418 15198563 99 17471852502807709038 15320295 198 18054790860927180085 15320467 1 18194683889312148492 15400415 2 18410575046373091217 15439362 3 18409728427241665540 15484559 13 18263354945087851614 15890870 6 18411133658720442260 15979999 66 17831573550341837198 16096371 109 18339354296963905779 17899979 129 18411976958153358440 19053607 189 18337682897129348768 19301679 30 17114952647540305547 19302320 297 18342179968538180920 19319366 153 18261118512387329003 19427546 62 18411136922315396906 20691028 202 18339080363306993948 21344244 78 17687765134236205186 22311459 1 18265897049987797699 23569914 152 17897416542342323076 23845131 108 18412543197750996475 255183 451 17466786408610105711 27425 322 18335417958904768615 283562 15 17549268030489101490 3534868 343 17679581409587892737 354706 132 18050561851364732268 3627633 1 16897644087152043295 376196 1 18343865523831299355 397830 11 18201986743460842377 4073 2 18272080657002959355 44555599 121 17971750223980767497 4760202 170 17836096941753481541 5109719 28 18338786846011891425 5219985 13 18336830792733705445 53794403 172 18410292518981199860 550186 72 17330555341484782566 5951187 136 18261383469014388916 6036956 94 17908987608557761045 6176135 31 18339653264905485408 6695519 79 18192966302421449915 6697151 62 17479198787328952815 7808743 9 17979075981971705416 9555976 147 17762651420469784264 9849439 229 18337679598710009360 9961470 85 18262808346322637912 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.2 18.02 10.54 0.87 37.81 10.3 0.05 -32.61 -1.01 -12.56 -0.4 -0.61 -0.65 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1523.386 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.8 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 23 11 17 4 14 28 13 19 20 5 26 12 21 18 6 22 2 25 16 27 10 8 9 15 3 24 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 1.2 10 0.37 11 0.37 12 0.27 13 0.27 14 0.1 15 0.27 16 -0.15 17 -0.15 18 0.03 19 -0.03 2 -0.65 20 -0.15 21 -0.15 22 -0.18 23 0.14 24 -0.2 25 -0.15 26 0.15 27 0.05 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 0.57 35 0.11 36 0.06 4 -0.57 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 7 0.33 8 -0.57 9 -0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 9 donor 3 7 8 23 cation 5 7 8 23 24 28 rings 6 14 16 17 18 20 21 rings 6 27 29 30 31 32 33 rings 6 5 6 10 11 12 13 rings 6 7 19 22 23 25 26 rings 36 0 0 0 0 0 0 0 1 2