59904664 -OEChem-04252423463D 57 59 0 1 0 0 0 0 0999 V2000 4.5410 -0.5103 0.4821 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9045 0.9640 -1.1547 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 1.3366 0.9605 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0812 -0.4600 0.0057 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 2.0064 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 0.7988 0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 2.1790 -1.3282 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4232 1.7298 0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 -0.2312 -1.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -4.5619 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 -1.1103 1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 -1.2863 -0.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -2.2373 -0.6625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 -2.1080 0.4014 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2537 -2.2566 1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -1.0133 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -0.8432 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -0.1466 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 0.5643 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 0.4545 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 1.3408 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -0.0560 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 -1.0077 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 1.6081 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 0.7274 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 1.4227 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 0.0051 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 -3.4585 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1274 1.8615 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 1.2223 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -3.3067 -2.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 1.3050 -2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 3.5429 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0097 0.3674 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0621 1.1573 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 -2.9868 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 -3.0480 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 -2.6186 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -1.3332 3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 -0.4083 2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 -1.4004 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 -0.5979 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 -2.0180 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 2.5049 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 2.7545 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -2.6119 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 -4.2768 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -2.9273 -3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 1.9861 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 0.4434 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 0.9769 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 4.0135 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 3.6133 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 4.0734 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1501 0.0698 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5382 1.4056 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 1.5706 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 2 0 0 0 0 1 12 2 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 33 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 27 2 0 0 0 0 10 28 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 24 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 59904664 > 1 > 1 91 33 86 103 24 62 55 116 14 108 56 22 101 112 72 57 21 105 10 30 99 74 63 78 84 113 68 40 114 59 19 8 87 109 77 115 45 38 46 96 88 15 93 67 106 60 89 79 104 50 92 71 28 69 58 7 25 97 34 73 17 20 61 107 52 41 47 98 48 23 29 76 31 12 81 49 6 37 18 82 110 94 90 42 66 13 100 70 53 3 2 26 36 85 95 35 9 16 4 27 43 39 54 65 32 75 64 11 111 102 83 44 5 51 80 > 39 1 1.38 10 -0.57 11 -0.65 12 -0.65 13 -0.73 14 0.44 16 0.14 17 -0.14 18 -0.14 19 0.03 2 -0.34 20 -0.03 21 0.08 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 0.08 27 0.54 28 0.57 29 -0.15 3 -0.34 30 0.09 31 0.06 32 0.28 33 0.28 34 1.13 35 0.28 4 -0.34 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.27 7 -0.36 8 -0.36 9 -0.57 > 8.6 > 11 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 18 19 21 22 25 26 rings 7 14 15 16 17 18 19 20 rings 7 17 20 23 24 27 29 30 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0392129800000001 > 128.074 > 55.868 > 10906281 52 18262535722550408616 11370993 70 18202844352838259630 11488393 25 17975965467455333155 11524674 6 17775280556749481662 11578080 2 17985256615762001944 12107698 1 18043537315955217739 12156800 1 16228584200713356407 12236239 1 18334574634013667569 12422481 6 18120920725263996643 13140716 1 17531815782583405256 13583140 156 17129577114757045312 1361 2 18340491067074615934 14028597 1 16988296265899894771 14840074 17 18113335297485632022 14955137 171 17749402455399466961 15131766 46 14708927443867683326 15183329 4 18333444335442706297 15276724 80 17894345575789112820 15297060 5 18201721743699136811 15361156 5 17896325878003920676 15849732 13 17749395858055224585 16090146 7 18272105901749652042 18603816 31 17774990294406976694 18681886 176 18339913900900744985 19319366 153 17095237004331455674 20511986 3 18188481484780606464 21033648 29 17988630931016034928 21781055 127 17986138269062661673 23559900 14 18268985552380586184 23598288 3 18119819263763337443 249057 3 18410295826607353040 3178227 256 17822021878293764505 340366 18 18335986462324333756 4017518 198 17917717894629858142 404807 14 16980143219296584670 5080951 261 18047719815769932202 5265222 85 18201158866385495432 59755656 215 18269273465940092693 6669772 16 18188492371890394699 > 650.38 13.61 3.6 1.94 4.45 2.98 0.31 -6.19 -2.2 -0.2 1.88 -0.11 0.49 -0.95 > 1379.722 > 364.2 > 2 5 10 $$$$