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-2.1291 -1.8546 -1.0165 2.0458 -2.2359 0.8575 0.0592 -1.583 -0.8458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000DC8F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.8649 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18272940427017458622 10622 236 18271240633833946607 10693767 8 18336823207747789403 11135609 149 18264751320143201253 11227688 84 17968107395100831067 11331351 85 18341337721293683153 11445158 3 15578706999586157457 11497681 19 18272936038246398502 117089 54 18054513770875188607 11991303 11 17463683195684881701 12422481 6 17845946138363317063 12553582 1 18113907039284815432 12623949 98 18131635616795719636 12633257 1 14476678684631643839 13009979 54 18201730578140870329 13540713 5 18198645361367240305 13583140 156 15912756181725643000 13757389 114 18048322145678078349 13782708 43 18200592476733651674 13899415 180 18334011692249117540 13911987 19 17458358424386216042 14068700 675 18343302574141004865 14114206 34 17168146684957207464 14347332 77 18261673650158800706 14508225 48 18114185220238264116 14556957 393 17605013450209916292 15021287 119 18336281084887261665 15131766 46 14494754552702491836 17539 30 18189611644630959828 17686467 74 18411138052999292682 1813 80 18410855485956143932 19438510 23 11097852986417902902 20775438 99 17903345253817834522 21344244 181 17402890025485882389 21424621 283 8646764495871165822 23536364 44 17895463744227028909 23559900 14 18196080269891437035 23845131 108 10591768701203108613 2838139 119 12612752445220728526 4280585 95 18408598154303858522 46194498 28 17897994970676649597 469060 322 18339652135439278302 57527293 21 18268445542390479956 57634706 229 9727339295127488646 5969126 39 18261952956235152980 6700243 42 17841181890989507212 70251023 43 18261948648193083481 7970288 3 18411132554260329939 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 14.56 4.65 1.77 5.73 4.59 0.35 -23.24 -4.06 0.01 -2.9 -0.4 -0.1 -1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1191.311 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 54 39 11 58 37 16 31 57 65 43 60 55 35 59 50 51 36 24 4 9 40 46 53 41 29 23 49 62 47 61 48 30 33 44 12 45 20 25 42 18 17 64 3 56 13 38 19 10 63 8 14 52 6 22 15 34 27 7 21 66 32 5 26 1 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.56 10 -0.15 11 -0.33 13 -0.09 14 0.28 15 0.28 16 0.18 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.36 4 -0.81 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 6 0.27 7 0.26 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 5 5 10 11 12 13 rings 6 1 4 8 9 14 15 rings 6 10 12 17 18 20 21 rings 6 22 23 24 25 26 27 rings 28 0 0 0 0 0 0 0 1 1