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1.0202 1.6991 0.5741 2.093 -0.7406 1.4873 1.4314 1.8338 0.7492 0.9308 -0.5983 -1.067 -0.4711 -1.0273 -1.6301 2.7359 -0.7639 3.2455 1.5233 -3.0374 -1.7605 1.4771 2.66 1.0099 0.1895 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03559E6600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.6459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 15358241706987039188 10554248 39 17702089284760921413 10721379 63 18130794413318549334 11621639 336 18129666292544967648 1200032 147 17989489645297202390 12342043 65 17243013449826753103 12655387 17 14346065370991692727 13383668 251 18260259754898200695 13726171 33 17346034601219756411 13751561 76 17312828147828664482 14251757 52 17847062190501155905 14294032 229 18047199823657919010 14537116 161 15482670148601365073 14565420 104 18410007749738342714 14849402 71 18338514145716546562 15131766 46 18341036523853308453 15183329 4 13398641558454717333 15188451 53 12685081592813219725 15392192 104 17823152249313847859 15575132 122 17917434186238445841 15685185 35 18124874809575178816 1577012 14 17846493726215628869 16096371 109 18259698995519960480 17913733 40 18260822717688602943 19304671 126 17774730852522842408 19309040 13 18272647995584782302 19319366 153 18341324535311099763 19438510 23 18201714119746960186 1979834 28 17967813847112728436 20771845 65 17986670360504288146 21033648 29 18194668501388118440 21049683 271 18042970862089470750 21792934 111 15430025545069786637 21792965 68 18056478581448227224 23191077 185 17917989456457343917 23522609 53 17774735182097440209 25269216 80 16486116466284965501 27425 322 18129943519777026580 38570 142 18272376390569115174 394071 54 18187643587641575679 397830 11 17749683964988877051 4066623 53 13398637126033131466 42767 28 16056331638773991644 4516262 110 18341320167244911805 5372103 7 15194140834431128512 5385378 56 18408315593343818434 563151 74 18408605864028702427 57359948 33 15051731950287263474 57527293 21 16515967093991904386 5912855 24 18270953648536118767 5951187 136 17632006572583962304 59682541 52 12535350073915752277 6523845 18 18260555502694262670 9849439 229 18338516464724202896 9962374 69 18337942386300501711 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 658.13 21.69 4.36 2.26 41.12 4.38 -1.05 -17.43 7.24 -11.28 1.39 -1.01 -0.83 -1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1420.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.6 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 1 96 19 67 75 62 45 46 88 72 48 38 65 59 29 10 18 64 90 17 93 63 73 34 49 69 41 26 47 66 76 74 21 92 40 80 16 52 20 56 84 55 78 83 9 68 61 33 54 85 12 81 57 15 28 6 89 70 94 8 51 24 91 25 95 7 35 11 60 13 43 44 4 22 53 14 2 87 30 79 31 32 82 5 27 3 36 71 23 50 77 86 42 37 58 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 1.5 10 -0.49 11 -0.57 13 0.43 16 0.57 17 0.41 18 0.09 2 -0.08 20 -0.01 21 -0.15 22 -0.15 23 0.44 24 -0.15 25 -0.15 26 0.17 27 0.05 28 -0.11 29 -0.15 3 -0.57 30 0.08 31 0.08 32 -0.15 33 -0.15 34 0.56 39 0.4 4 -0.65 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.36 7 -0.36 8 -0.82 9 -0.64 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 donor 1 15 hydrophobe 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 9 17 18 20 rings 5 2 11 23 26 28 rings 5 6 7 30 31 34 rings 6 18 20 21 22 24 25 rings 6 27 29 30 31 32 33 rings 34 2 2 0 0 0 0 0 1 10