60192107 -OEChem-05052405493D 52 55 0 1 0 0 0 0 0999 V2000 -6.9063 -2.1561 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 2.7951 -1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 1.7044 0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 2.0984 0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 -1.7466 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4559 0.6359 -0.2196 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9901 0.8381 -0.6489 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4609 1.1542 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 -0.7981 -0.4245 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5300 2.3564 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 -0.3303 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 -1.5586 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 -1.0093 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 3.0187 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -0.2182 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -2.6099 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -1.2793 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -2.4733 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 4.3678 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 -1.1369 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -1.0171 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -0.8744 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 0.3604 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -1.9700 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 0.4996 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 -1.8307 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 -0.5960 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1338 1.7758 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 1.3131 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 0.9658 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 0.4109 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4610 1.4310 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9349 -1.0119 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 3.2747 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 2.4838 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 -2.6747 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -0.1589 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3753 -1.1539 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 0.7007 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 -3.5550 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -3.3098 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 4.2594 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 4.8801 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 4.9790 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8083 -2.2681 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 1.2205 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 -2.9389 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 -2.6843 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0180 -0.5584 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4184 2.8052 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4956 1.5735 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6078 1.1297 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 45 1 0 0 0 0 2 14 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 3 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 60192107 > 0.8 > 1 2 > 35 1 -0.68 10 0.3 11 -0.14 12 0.1 13 0.28 14 0.57 15 -0.15 16 -0.15 17 0.07 18 -0.15 19 0.06 2 -0.57 20 -0.07 21 -0.07 22 0.07 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.36 36 0.4 39 0.15 4 -0.66 40 0.15 41 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 7 0.44 9 0.37 > 4 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 5 4 6 7 8 10 rings 6 11 12 15 16 17 18 rings 6 22 23 24 25 26 27 rings 6 5 6 7 9 11 12 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396756B00000001 > 86.7758 > 50.974 > 10 15 18114461253997306290 10050765 1 18122907525759431767 100830 39 18408885114612916312 10087517 78 18410571799377198308 10369192 42 17203891872732543748 10411042 1 18193560206373393147 10580692 12 18410008833320269346 10595046 47 18413669097984568074 10670039 82 18336262341217204826 11101153 10 18412262852260714756 11578080 2 15122405212759053161 12107183 9 17541652812770080354 12596602 18 17385438800373044512 13402501 40 18342173371583841416 13911987 19 16988847198429046654 14394314 77 18409733920352460609 14933364 13 18343023281387637806 15183329 4 18409730617606700738 15419008 145 18261940857897914568 15419008 47 18131626798969716984 15961568 22 18409167727656247180 17844677 252 18411143498674925774 18336668 15 18040436620556276637 18608769 82 18341327889928334898 19611394 137 18042982050083606155 20281389 69 18260265235851048018 20721686 56 18336267928705984464 21236236 1 18341051835179109659 21315763 28 18412544289374036430 21315764 268 18408880712329577284 21344244 246 17979623865327331351 221357 26 18342454846634268698 23559900 14 18339917241989233443 23569943 247 16517357783629562922 25019877 29 17846504746453410831 2747138 104 18187380821473685681 283562 15 18335419011709487635 3383291 50 17968385644831395795 34797466 226 17775011202407623150 4073 2 18187369883100097570 4197921 191 18260268543260449212 469060 322 16660648410375855732 497634 4 18202004287505512153 5104073 3 18260267426479905914 5283173 99 18340769235427142490 54039377 194 18058158618442191167 9996256 80 18341613685568408942 > 548.66 19.31 3.82 0.86 30.82 3.47 0.02 -0.58 0.56 -2.7 0.05 -0.52 0.29 0.32 > 1188.235 > 299.8 > 2 5 10 $$$$