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1.138 -0.2322 -2.4415 -1.097 -2.6707 -3.1236 0.462 -1.092 0.6961 -0.4007 -1.0925 1.7823 -2.2053 -2.4016 -1.1436 1.7191 2.2139 2.5629 2.0654 1.507 1.4784 2.8256 0.6513 1.7531 1.1648 -0.2285 -1.2858 -1.4889 0.1072 -0.619 0.8127 -2.6917 -0.1491 -2.288 0.8938 -1.6475 -0.7652 -1.9292 -1.1956 -0.5279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C26A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 159.0657 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 112.911 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18265322920113569280 10498660 4 18342176648722879513 10675989 125 17691685585132615361 11069576 57 15697166114915164892 11370993 70 18131355236666612094 11513181 2 18053377692174319109 11552529 35 13335027152523830553 11578080 2 17487881510056448696 11621639 179 17612033676817946124 12422481 6 18116696436202591992 12633257 1 16081091493183960377 12788726 201 17391936016039613795 13224815 77 16773249499361261226 13544653 18 8142080931885581067 13583140 156 17969221316580839106 13811026 1 18059857226129650558 13911987 19 16056043605218455704 13944108 23 16895959034349318117 13965767 371 18041833991880644525 14251764 38 18337110193283819260 14739800 52 18334845100477158105 14950920 106 14201692935359590373 15238133 3 17676215658418792804 15484559 13 14680254044108787257 15537594 2 11887691596895738621 17349148 13 17489601090613313250 18608769 82 18341895238608768763 20511986 3 18059562616868590242 20715895 44 18343302543828430753 20764821 26 18334583468308383941 20775530 9 10951178118747531341 21033648 144 18342747295120603677 21033648 29 18115319890652798473 21033650 10 18263666046510942988 21857420 4 15670402610210330269 21859007 373 18339072697391308800 22393880 68 18342462508391675175 23227448 37 18410859863171299261 23559900 14 17632587011491290102 23569943 247 16227981788959018570 2838139 119 18337947892410814005 3388396 114 17476910728874055461 3737641 26 8934738707241424144 392239 28 17677351514476429505 4144715 1 18042134163161673203 469060 322 18048896361789120779 474 4 17967819353165830011 5081480 168 17412492159409800671 508706 21 18408046221015443557 5283173 99 18343580767710246200 57724786 102 17096099085835101100 58260988 393 18187369848549785867 5895379 119 18261966223057165732 6036956 94 17396705758064609685 6328613 192 18261964063300499940 9981440 41 18334858337936194771 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 688.93 11.8 3.58 1.75 0.15 1.25 0.15 7.64 0.92 2.71 0.55 -0.52 -0.29 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1521.629 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 2 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.28 13 0.28 14 0.28 18 0.56 2 -0.68 21 0.28 24 0.28 25 0.28 28 0.28 29 0.27 3 -0.68 30 0.27 33 0.27 4 -0.68 5 -0.68 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 7 -0.68 71 0.4 72 0.4 73 0.4 8 -0.68 9 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 22 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 cation 5 10 11 13 14 16 rings 6 13 14 17 21 22 24 rings 6 9 17 21 28 29 30 rings 6 9 30 31 33 34 35 rings 8 1 10 11 12 15 18 19 20 rings 8 1 10 12 15 18 23 25 27 rings 36 14 14 0 0 0 0 0 1 1