60193798 -OEChem-05062403273D 67 72 0 1 0 0 0 0 0999 V2000 -1.5529 -4.2772 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -0.8248 1.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 -2.2374 -1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -1.1644 -0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 5.9106 0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 -0.7817 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -2.1119 -0.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 1.5313 -0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -0.8257 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -0.6100 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 -1.1937 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -1.9807 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 0.4413 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 -0.9703 -0.5662 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2085 0.2933 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 -3.4073 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 1.8012 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -3.3097 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 -4.3447 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 -2.8616 2.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -0.6286 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 2.4684 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 -1.0088 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 -0.1849 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 2.5544 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 1.8231 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -1.3991 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 0.6844 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 3.8461 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 3.9325 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 4.5673 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 -2.0923 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 -0.1413 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 6.5025 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 -1.3884 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 0.3680 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.5935 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -2.2542 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.9175 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -1.7774 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 -1.0580 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4963 -3.3499 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -4.9061 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6737 -4.8646 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 -2.3843 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -2.4302 2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -0.9379 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4853 -0.1984 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 0.4420 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 2.0865 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3431 2.5812 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 0.9303 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 2.1899 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 -1.0470 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 -2.1219 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 1.4360 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8838 1.2268 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 4.2916 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 4.5065 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -2.5797 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4348 -2.8699 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2876 0.5080 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 -0.5885 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -2.2454 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 7.5726 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 6.1115 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 6.4118 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 2 0 0 0 0 3 23 1 0 0 0 0 3 64 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 41 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 22 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 60193798 > 1 > 1 24 19 16 6 23 2 29 13 5 12 11 25 15 31 4 9 22 27 17 8 20 14 21 10 26 18 30 28 3 7 > 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 18 0.63 19 -0.2 2 -0.57 20 -0.2 21 0.57 22 -0.15 23 0.28 24 0.06 25 -0.15 26 0.26 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.28 4 -0.56 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.36 50 0.15 58 0.15 59 0.15 6 -0.51 64 0.4 7 -0.66 8 0.05 9 0.16 > 9 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 8 cation 4 6 9 10 11 rings 5 8 13 15 17 22 rings 6 17 22 25 29 30 31 rings 6 4 24 27 28 32 33 rings 6 7 9 12 13 14 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C0600000001 > 93.1812 > 61.084 > 10074138 170 18337944576532499424 10411042 1 18341606074986288927 1100329 8 18410856564468059093 11297750 10 17898565639034844343 11488393 25 17832425671631063369 11578080 2 17389073927580126063 12293681 160 18191843675310867037 12422481 6 17986978373123402690 12788726 201 18265600014360242011 13140716 1 18410581716288230505 13540713 4 17610324314985329151 13782708 43 17704352169991368174 138480 1 15818473845465149188 13911987 19 18119512259828301493 13955234 65 16752701460604600409 14363568 33 17834121127135483584 14790565 3 17909269083245262745 14844126 61 18408322202555253866 14955137 171 18265905828632016306 15042514 8 18409175410661175126 15064981 194 18261974959221157900 15200665 1 18268712723009044123 15230672 131 17689727359867594270 15361156 5 18271253720847354366 15420108 30 16396306853057799079 15968369 26 17615388686490239596 16087824 20 18198617737008212493 19611394 137 17900820763173718536 20101258 96 18339083786431962210 20721686 56 18268135647446399216 21796203 349 17830207900959933162 22440779 20 17256029550276085282 23558518 356 17977933592899890975 23559900 14 18122609820063996687 23845131 108 17760095020636624865 283562 15 18123185702465035677 3178227 256 18337963299371355225 3418910 222 18263371446953589068 4015057 19 18194948867688201719 4058900 60 17761216513991534553 4073 2 18409451350512439222 50150288 127 18042133063333034842 5171179 24 17975971287346853475 57527573 199 18268156362142038415 6371380 46 18260822744566468307 6673363 416 18267600164579502364 7808743 9 18125435303192058040 79837 15 18193287290653722770 9896288 288 18121791525382376617 9981440 41 17903930954202246304 > 655.41 11.25 7.72 1.46 22.95 11.93 0.18 -9.57 0.51 -10.42 3.33 -1.35 -1.57 1.33 > 1426.625 > 357.2 > 2 5 10 $$$$