25037704 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 16 16 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 6 1 1 1 1 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 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 21 21 22 22 23 23 23 24 24 25 26 27 27 28 28 29 4 5 8 16 26 29 17 19 9 10 15 23 42 11 30 31 12 32 33 13 34 35 14 36 37 14 38 39 40 41 16 17 19 18 20 21 20 22 24 43 25 44 26 45 46 25 47 48 27 28 49 29 50 51 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 -0.6221 -4.8164 3.2728 -0.1676 -0.4653 -1.7367 2.1778 -2.2932 3.0244 2.1076 4.2765 3.2016 5.0801 4.5919 1.4207 0.1598 2.1212 1.4059 -0.587 0.0998 2.0491 -0.5671 -2.772 1.3829 0.0765 -4.2368 -5.247 -6.5137 -6.4233 2.4316 3.3421 1.1491 2.1645 4.0161 4.9177 3.2286 2.9483 6.119 5.106 5.3068 4.6083 -2.7238 3.0679 -1.5866 -2.2094 -2.5844 1.8836 -0.4414 -5.0901 -7.4439 -7.2241 1.5192 -0.426 -1.0337 2.6148 1.6055 -1.2678 1.2973 1.257 1.7203 2.1458 2.4988 1.7577 1.8564 2.2671 0.1601 0.0663 -1.0782 -2.3661 -1.214 -2.4324 -3.5331 -3.663 1.4358 -4.7581 -4.8229 1.1296 1.9562 1.3039 0.0035 2.3348 0.8368 1.9987 3.2099 3.5319 2.5692 0.6826 2.21 2.1981 0.7667 1.8973 3.3616 0.4646 -3.5099 -3.7388 0.7741 2.4695 -5.6615 -5.7768 2.9805 1.7648 -0.7147 -1.2356 0.1872 0.6386 -0.3975 -2.677 -1.1951 -0.1534 -0.9178 -1.2708 1.0355 -0.8692 2.0276 0.2613 1.6506 -0.2495 -0.7055 0.2159 0.1595 -0.7745 -0.3184 0.5917 -0.3665 0.4671 0.5431 0.0646 0.6073 1.0473 1.0396 0.594 -1.9589 -1.8404 1.55 0.7785 -0.6091 -1.7572 2.2139 2.9958 0.1695 0.1588 2.396 1.7304 -1.4125 0.9694 -0.7352 1.136 0.7784 0.8787 0.0271 1.3605 1.3453 0.4878 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017E0B8800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.7391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18410299133563567348 10493431 412 18340205296945908389 1100329 8 18341328908141766370 11070050 100 18201708570232703808 11227688 84 17115491954210011127 11513181 2 18131075973736067207 12160290 23 17763714965592796094 12422481 6 18041547079417438112 12788726 201 17398961964160220934 13140716 1 18411693279562467170 13533116 47 18340211770373980481 13692114 37 18128812121853440311 14363568 33 18123183507562459774 14790565 3 18337115669155807020 14840074 17 17749673016173429372 14863182 85 18261409844324228613 14866123 147 18194399116153553634 14955137 171 17983297028105987198 15420108 30 18339636836692234883 15475509 84 17695915427913190633 15775530 1 17752753637575314845 15927050 60 18341334478324323214 16992610 120 18191608521868518500 17913733 40 18410847746741834325 18785283 64 18263642879362636746 19319366 153 18342736312451468852 19591789 44 18409167714486359118 1979834 28 18260840276063684561 20511986 3 18342729703646793861 20642791 13 18054501684572447342 20739085 24 18260272932010326381 21033648 29 18270408324679489817 21049683 271 18046639914926393758 21304303 172 17691119753049864294 21796203 349 17691160065840213203 22956985 138 18117276947877048370 23558518 356 17695618937398386285 23559900 14 17972879151422263261 23845131 108 18410289246506530771 3178227 256 18337676296075311738 3380486 145 17331354759653586510 3411729 13 18341901753509439837 3421961 26 18192155893547346411 350125 39 18410012105140823796 427121 178 18343305885429336812 4340502 62 18343023306524776728 4403749 210 18192423289474256505 469060 322 18189319329831514653 563151 248 18116972547129511304 57527306 92 16845292739408009896 57527585 21 16908322484062608596 58807428 26 18338785793327613600 59755656 520 18341891943651454052 6442390 28 18411140281016394776 653340 110 18124594451532129403 6679774 75 18040995125477633450 6691757 9 18051378999162808608 6703917 75 18339379551340645956 79837 15 18193273233273736139 9658208 31 18198912581420763440 9777508 108 18125155189097020610 9981440 41 18337398240056066915 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.07 10.94 5.45 1.49 16.42 8.76 -0.24 -10.6 5.01 -4.03 0.73 -0.63 -1.11 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1210.639 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 103 8 65 18 73 51 40 99 77 24 70 17 74 80 78 63 68 90 94 81 93 25 71 66 64 82 33 96 34 91 3 35 69 5 28 22 4 41 84 19 10 53 106 38 85 6 37 88 104 14 54 101 16 21 42 105 39 26 12 36 11 79 7 48 92 100 87 43 13 23 83 45 20 67 2 44 72 89 57 50 9 47 62 31 76 75 60 86 15 61 98 27 102 30 58 46 55 49 56 107 95 97 59 52 29 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.45 10 0.37 15 0.11 17 0.47 18 0.09 19 0.47 2 -0.08 20 0.09 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.11 3 -0.57 4 -0.65 42 0.42 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.57 7 -0.84 8 -0.91 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 26 27 28 29 rings 6 15 16 17 18 19 20 rings 6 18 20 21 22 24 25 rings 7 7 9 10 11 12 13 14 rings 29 0 0 0 0 0 0 0 1 1