14440697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 17 17 17 18 18 20 20 21 21 22 22 22 23 24 24 25 25 26 27 18 19 8 39 16 19 26 43 10 12 16 15 23 9 17 19 11 13 13 15 16 18 14 28 29 30 15 20 22 31 32 33 34 21 35 23 24 36 37 38 25 26 40 27 41 27 42 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 8 2 9 17 19 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 5.125 3.1962 1.955 5.6434 -7.5516 0.3918 -2.0266 3.5436 2.451 0.0985 2.7627 -0.8437 1.0613 -1.908 -1.3494 1.6787 3.8198 4.1815 4.8465 -3.2781 -4.0416 4.9444 -3.3713 -5.4445 -4.1482 -6.1924 -5.544 -0.8585 -0.8607 0.8265 2.9231 4.0817 4.3141 4.4764 -3.748 4.7923 5.9181 5.0129 2.8511 -5.9536 -3.6672 -6.1171 -7.8295 0.6672 -2.282 3.4066 -1.371 -0.6623 1.7066 -0.9539 -1.173 -0.1397 0.3545 1.1666 2.516 -0.57 1.47 0.2012 2.2116 -1.7178 1.6194 -0.6428 1.5829 0.4051 -2.734 -0.8497 0.4546 -2.002 -0.7183 -1.9459 3.18 3.0925 -1.6276 -2.2079 -0.9091 2.5318 1.8412 2.5606 -3.5351 -2.2696 -3.2092 -3.0069 1.4157 -2.9775 -2.8682 0.2687 -0.4154 -0.8547 0.1866 -1.1984 -0.0437 0.0733 -0.0578 -0.0222 -0.0141 0.0058 0.0643 0.1117 -0.0338 0.0593 -0.0019 0.113 1.3794 0.1228 -0.6092 0.0643 0.0074 1.3642 -0.0528 0.0099 -0.1075 -0.0459 -0.1045 -0.7576 1.0413 -0.0729 1.7805 2.0733 -0.4678 1.1537 0.1117 0.6351 1.1814 2.3496 -0.3074 0.0558 -0.1542 -0.1485 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DC58F900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.0879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18338797789646102786 10622 236 17172066332794981242 117089 54 17984152457027720950 11963148 33 18263637540550138986 12107183 9 18195812856310515545 12166972 35 18040438780275986501 12236239 1 18040435452071807971 12403259 226 18335975398410172317 12516196 113 18272931626349809697 12553582 1 18342446033219199574 13140716 1 18268702806499529696 13402501 40 18411985771125140879 13533116 47 18334853930966958531 13685833 64 18410016555043544483 14341114 176 18341336664588549441 14347332 77 18260823744264888385 15183329 4 18411700968165531915 15196674 1 18411700989234407297 15352361 1 18411983559301015549 15927050 60 17767401658219528292 17349148 13 17846500331226548709 17492 89 18122060910596315482 17844677 252 18341620312887524089 17857418 61 18411135844610642075 1813 80 17530962501282931437 18222031 100 18343584023347969994 18681886 176 18343302579047856102 1979834 28 17632295657625633590 20028762 73 18273493468381809607 20645477 70 18411138064992689652 21033650 10 15286192857428692797 21267235 1 18341339932831665631 21279426 13 18408878513296019213 21792934 111 18340754967509284393 221357 26 18409729564801415477 221490 88 18337396053305633449 22950370 63 18409731742117511569 23522609 53 18122095098103825725 23559900 14 18339637949325686793 239999 70 18343588460550203982 25147074 1 18341069461857339489 3004659 81 18334859411271284038 335352 9 18411418398362642197 3411729 13 17987506195336005960 3421961 26 18412822520922276200 350125 39 18411702089031099053 397830 11 13470110978433886223 4073 2 18042971063176817763 4214541 1 18412265026104776301 439807 62 18113617859337352203 46194498 28 17531246213821611068 463206 1 18267584787398849463 465052 167 18273219711307491542 5104073 3 18272084972421588961 7970288 3 18192988227981932474 8863177 126 18042699471389789187 9709674 26 18263928902772712115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.34 15.19 2.94 0.83 12.55 0.69 -0.08 -8.84 0.7 -2.15 -0.43 -1.02 -0.41 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1176.667 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.43 10 0.08 11 -0.12 12 0.44 13 -0.15 14 -0.14 15 0.34 16 0.62 18 0.42 19 0.66 2 -0.68 20 -0.15 23 0.31 24 -0.15 25 -0.15 26 0.08 27 -0.15 3 -0.57 30 0.15 35 0.15 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.53 6 -0.47 7 -0.62 8 0.48 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 6 10 12 14 15 rings 6 1 8 9 11 18 19 rings 6 21 23 24 25 26 27 rings 6 6 9 10 11 13 16 rings 6 7 14 15 20 21 23 rings 27 1 1 0 0 0 0 0 1 3