20853676 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 44 45 46 47 48 49 50 51 52 17 8 8 8 8 7 7 7 7 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 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 16 16 18 18 19 19 20 20 21 22 22 23 24 25 25 26 26 27 28 29 29 29 30 30 30 31 31 31 27 22 29 21 31 15 17 9 12 13 15 16 34 17 18 35 10 14 13 38 39 15 32 33 14 17 19 20 21 25 23 36 24 37 26 23 24 40 41 27 42 28 43 28 44 30 45 46 47 48 49 50 51 52 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 44 45 46 47 48 49 50 51 52 -7.6126 8.6004 -5.9183 2.1922 -3.2345 0.1212 3.8237 -4.1271 -0.452 -1.6879 -0.3798 1.496 -0.7295 -1.8737 2.5171 5.0255 -3.1001 -5.4271 5.0149 6.2376 -6.2956 7.4283 6.2162 7.439 -5.8342 -7.5713 -7.1099 -7.9784 8.5736 9.932 -5.2858 1.6705 1.592 3.9167 -3.9136 4.1187 6.261 0.5402 -1.0267 6.1662 8.3802 -5.2187 -8.2536 -8.9754 7.8368 8.3375 10.711 10.1885 9.9508 -5.9747 -5.0091 -4.3783 -2.5711 -1.0645 0.7617 0.0377 -0.5106 1.6519 1.4561 0.3276 2.0842 1.5977 0.3314 2.0317 0.8793 0.8575 1.0463 0.8228 0.1853 -0.2375 -0.374 1.3857 -0.0095 -0.445 -1.0079 0.7519 -1.0296 -0.5737 -1.5937 -1.3658 -2.4868 -3.0367 0.0978 3.018 2.1239 2.3239 0.9044 -0.8671 2.3177 0.4432 -0.2407 -1.9231 1.1945 -1.2411 -0.3998 -1.7989 -2.9356 -2.7627 -2.6194 -2.7572 -4.127 -0.6155 0.8498 -0.418 2.2032 -0.6804 -2.3266 -0.3509 1.7925 0.4927 0.5784 -0.1932 -0.642 -0.6698 2.4021 0.8048 1.2219 0.4646 0.2671 0.2605 0.7637 -0.2007 -0.4558 0.6601 -1.2681 -0.3732 -0.7727 0.3433 0.8728 -1.262 0.8788 -0.1886 -0.7916 -0.4124 -3.4186 0.3596 1.8908 1.1022 -1.0047 -0.8051 1.2193 2.8154 2.9362 -1.3554 0.6577 1.7346 -2.0896 -0.1973 -0.1136 -1.8252 -1.0591 0.6149 -0.4967 -3.882 -4.1626 -3.0891 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013E33AC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.3488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 16773798125155528269 10391435 84 18340481292076924458 10577160 183 17060336306996742293 10670039 82 16009019606333505365 11135926 11 18272369772241342263 11181472 205 13768199447011979436 11386260 185 17313112981960703804 11607047 141 11095616542663533220 11973863 73 17632583708260239899 12082328 90 18409728461327357309 13383668 90 17530965791877050951 13553643 46 9007063448588275646 13668630 136 18333450962545725544 14931854 50 17530966852733233016 150020 25 18114178635852465014 15064981 194 12902418762389038296 15183329 4 15357693097971799101 15198563 99 17749101149994866509 15419008 91 18042947930230656861 15461852 350 16805324414017571275 15510800 12 18340219539258136290 1577012 14 14996272613889541773 1754908 1 14836399234033968454 1818759 1 18060147535458404862 18335252 114 12685084917286549522 18603816 31 17632291333247804951 195137 175 13695872510868573678 20105231 36 17677055741849476931 2026 5 18412263956595252751 20982279 24 18339379491058188130 21033648 29 8718532871718167852 21307412 95 18041006166941239171 22149856 69 14549029762854675574 23522609 53 16413245272276655297 23576562 1 15430898655000136398 24771293 8 10159688080590792440 3711267 37 10881404197475728902 4167350 143 16128367135173806990 4403749 210 9799684905530936189 44389302 135 16486977242498998030 44880568 143 17822009792013356700 5219985 9 16988845003247260377 5470011 282 18187369852950144588 58083652 198 15769477782002031641 59682541 35 11527946777065864413 5969126 39 18272365356661800045 6081469 158 18333732403853606030 6201320 82 14057825073313306703 9953998 17 13039187009520548389 999808 66 18412829118566782847 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 586.47 32.66 2.35 1.97 32.39 1.23 0.89 27.74 6.77 3.5 -0.41 -5.31 0.24 4.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.935 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 34 72 36 31 30 46 56 47 6 62 35 58 24 51 84 17 53 42 64 78 60 15 41 12 73 57 80 76 52 37 85 65 83 63 90 45 10 67 16 68 22 8 49 32 40 43 69 89 59 18 23 9 26 11 75 7 55 28 71 27 5 39 1 14 38 66 21 25 87 70 82 54 33 79 19 4 44 74 81 48 29 20 91 77 50 61 88 13 86 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.12 17 0.72 18 0.12 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.28 3 -0.36 31 0.28 34 0.37 35 0.37 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 0.31 7 -0.55 8 -0.55 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 16 19 20 22 23 24 rings 6 18 21 25 26 27 28 rings 31 0 0 0 0 0 0 0 1 14