60193874 -OEChem-03192400413D 68 72 0 1 0 0 0 0 0999 V2000 2.3564 -3.4690 -2.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 -2.0247 -1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 0.4402 2.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 2.5767 -3.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.4852 0.4513 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 1.1122 -1.2282 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 -0.1240 0.8847 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -1.6316 0.8352 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 -0.1873 0.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -0.8623 -0.9532 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8935 -1.9697 -1.1275 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4121 -0.4691 0.7294 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0354 -1.7967 0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5833 0.3907 -1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 0.7550 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -3.3602 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -1.8407 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 -0.0245 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 1.4792 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 2.2076 -1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 0.3091 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 1.7511 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 -0.4588 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 2.6094 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 2.9701 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4722 1.6603 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0753 0.2553 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -1.6035 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 -0.1949 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3355 -0.2181 1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2341 1.0211 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7735 0.1855 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7073 0.9969 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -1.1957 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -1.8343 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 -0.4323 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -2.6069 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 1.1088 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 0.1533 -2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 -4.1358 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -3.5283 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 1.2335 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9883 0.1887 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 -0.4339 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 -1.4945 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 2.1548 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 2.4128 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3318 -1.5226 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2237 -0.3789 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 3.1572 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -4.3592 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 3.8178 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2439 2.4364 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 1.7971 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -0.2702 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 0.2840 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 -1.9886 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 -2.2894 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 0.1336 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 0.5079 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 -1.2080 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8816 0.5097 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 1.9267 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0980 1.0082 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4040 -0.6987 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2014 0.7671 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1037 2.0082 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3019 0.5043 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 8 45 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 60193874 > 1.2 > 1 5 9 12 8 19 11 17 4 7 21 14 18 13 20 10 3 22 16 6 15 2 > 32 1 -0.68 10 0.3 12 0.44 13 0.06 14 0.3 15 -0.03 16 0.28 17 0.57 18 0.69 19 -0.15 2 -0.57 20 0.62 21 0.3 24 -0.15 25 -0.14 28 0.3 29 0.27 3 -0.57 30 0.27 31 0.27 4 -0.57 42 0.15 44 0.37 45 0.37 5 -0.66 50 0.15 51 0.4 52 0.15 6 -0.47 7 -0.73 8 -0.73 9 -0.81 > 11.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 1 9 cation 5 21 22 23 26 27 rings 5 9 30 31 32 33 rings 6 6 15 19 20 24 25 rings 8 5 6 10 11 12 13 14 15 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 03967C5200000001 > 74.67 > 60.903 > 10165383 225 18131070446391672536 10190108 129 17894345554171487858 10906281 52 18336274529949353371 11297750 10 17977110059075874150 11578080 2 18129111017612583416 12422481 6 18261389009105799789 13540713 4 18122624942421903885 14028597 1 16878218684437478737 14400156 260 17822594749294767421 14674994 50 14924239247688317832 14840074 17 18334572494940164020 14849402 71 16733839725171508485 15131766 46 16555349475086597208 15183329 4 10159702416970612688 15238133 3 17530972371592270923 15461852 350 18131064987826284367 15840311 113 18334857276715229657 15849732 13 18259703415268102649 17980427 23 18337668745242938239 20465049 17 10447926166098289717 21033648 29 18058156396730035466 21344244 246 11527407994931127060 22121540 332 18059014973472048748 22182313 1 18265048025374181751 22224240 67 18060412534302115291 23419403 2 17985830320144551590 24771293 8 18412545406139081281 350125 39 18413103992157849192 4093350 32 16343431613170012774 46939830 39 18200877391130218129 552612 73 18199755739166614628 57527452 28 15357696375269041634 58260988 393 17168135707294709220 6523845 18 12247673834370847745 9962374 69 12685385110147546347 > 630.74 17.07 3.09 2.09 11.65 0.71 -0.69 -4.81 11.07 -0.61 -2.37 -1.08 -0.35 1.39 > 1344.665 > 349.3 > 2 5 10 $$$$