17418097 -OEChem-04162410543D 55 58 0 0 0 0 0 0 0999 V2000 2.7943 -0.1206 1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 -0.4617 2.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 1.5557 0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 1.5500 1.8776 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 -2.3127 1.4605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -1.4781 -2.8236 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.5582 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 2.4417 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 0.5788 -1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 0.7452 2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 0.6839 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -0.1865 3.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 2.4139 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -1.5001 2.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -0.8463 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 3.3357 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 3.2756 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 4.1887 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.3442 2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 4.1590 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 -1.6760 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -1.3339 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -2.3948 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -2.9933 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 -2.6513 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -3.4809 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 -1.5880 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 -0.2543 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -2.1482 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 0.4683 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -0.1838 -2.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 2.5677 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 1.2564 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 0.6344 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 0.8724 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 0.2941 4.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 -0.3562 3.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -2.1801 3.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -1.9785 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 3.3916 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 3.2590 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 4.8724 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 4.8200 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 -1.3068 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 -0.7021 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -3.0128 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 -3.4517 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 -2.0577 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 -3.6392 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -3.0359 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -4.5071 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 0.2334 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 -3.1837 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 1.5094 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 0.3358 -3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 29 1 0 0 0 0 6 31 2 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 17418097 > 1.4 > 1 3 94 49 116 23 15 93 101 110 44 28 53 91 32 111 2 77 92 52 46 54 84 113 118 79 104 27 45 82 76 36 63 90 117 72 35 47 17 7 34 121 66 88 22 40 6 62 67 112 73 106 109 41 51 38 24 60 10 37 33 75 71 59 9 100 81 102 86 85 12 4 58 43 19 55 80 16 122 48 68 97 64 30 120 39 20 89 29 87 108 61 114 50 83 103 107 74 31 119 98 42 105 11 99 96 57 26 69 14 18 78 13 95 5 21 70 115 8 56 25 65 > 45 1 -0.57 10 0.39 11 0.63 12 0.06 13 0.18 14 0.06 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.44 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.16 3 -0.48 30 -0.15 31 0.16 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 0.3 8 0.12 9 0.14 > 9 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 15 21 22 24 25 26 rings 6 3 4 8 10 11 13 rings 6 6 27 28 29 30 31 rings 6 8 13 16 17 18 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0109C77100000001 > 76.2459 > 45.704 > 11578080 2 17631719466356357512 12156800 1 17331359144472142043 12422481 6 17189304463088545009 1361 2 17040918140780728007 13911987 19 17613755873347576316 14251757 17 17894638028053437014 14400156 162 12963155574539506846 14674994 50 17268341726796221990 15274700 242 17608099667675015610 17921350 177 17829024839116498070 19930381 70 17906462378404978407 20600515 1 17677869310847862724 20764821 26 18336840769800387279 21304303 282 17605553237336189360 238 59 17688860256744065725 3052486 1 17615101318527520675 3493558 16 13057293873764424296 35225 105 17039564156244981471 513532 50 17908940488724712319 > 606.3 5.97 5.09 3.25 0.77 3.77 1.72 -4.26 -4.01 -0.91 -1.42 -1.25 -1.21 0.42 > 1313.222 > 327.1 > 2 5 10 $$$$