60193940 -OEChem-05092400453D 63 67 0 1 0 0 0 0 0999 V2000 -2.6301 3.8283 -0.4767 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 0.6579 -1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 2.3001 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 4.5215 0.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 3.7094 -1.3428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -5.8409 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 0.8194 -0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 2.2765 -0.2230 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.7093 -1.3738 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1441 0.9560 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 0.8199 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.1015 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 2.2179 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -0.2971 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -0.1287 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 1.1483 0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4851 -1.6813 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 0.6222 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 0.3451 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 -2.3375 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 1.3609 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -0.5298 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 1.6514 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 0.4464 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 1.4578 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 -2.4645 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1287 -1.6538 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 -3.7313 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 4.5566 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -3.8590 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -4.4811 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 -6.4187 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 1.6786 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -0.0955 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 0.3569 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 2.0997 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 3.1023 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 2.2168 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 1.1270 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -0.1791 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 1.7360 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0889 0.4406 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 -1.1376 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8059 -1.2191 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 1.8639 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 2.5115 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6332 0.9335 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6803 -0.0438 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8378 1.0472 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 2.3957 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 -2.0068 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 -2.0297 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6936 -0.7589 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -2.4060 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 -4.1642 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 5.4786 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 4.8090 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 3.8749 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -4.4560 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 2.4240 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -7.5049 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -6.1243 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -6.2064 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 29 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 60 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 28 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 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 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 60193940 > 1 > 1 9 10 19 16 3 18 12 13 2 11 20 15 5 7 14 4 8 17 6 > 31 1 1.33 10 0.16 11 0.22 12 0.22 13 0.36 14 -0.16 15 -0.33 16 0.54 18 0.57 19 0.06 2 -0.57 20 -0.15 21 0.28 26 -0.15 27 0.26 28 -0.15 29 0.11 3 -0.68 30 -0.15 31 0.08 32 0.28 4 -0.65 5 -0.65 51 0.15 55 0.15 59 0.15 6 -0.36 60 0.4 7 -0.51 8 -0.85 9 0.05 > 7.2 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 4 7 10 11 12 rings 5 19 22 23 24 25 rings 5 9 14 15 17 20 rings 6 17 20 26 28 30 31 rings 6 8 10 13 14 15 16 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C9400000001 > 85.6125 > 61.1 > 10165383 225 18270968929913531593 10319926 262 18270945935333115208 10411042 1 17762616591968641290 10930396 42 17907825699787949768 10940486 97 18261683661928483108 1100329 8 17978797036752129851 11014199 57 17977664535094859786 11049842 53 18046653143388080182 11136131 41 18117557328359798363 11720765 8 16406160135131951159 12107183 9 17620213348182928531 12422481 6 17606117278195622500 12788726 201 18261098725414663042 13009979 54 17898858117337738302 13140716 1 17837211845984604027 13540713 4 17538578608619378017 13757389 114 18337688502356276548 138480 1 17114099963460759690 14790565 3 18339642214038502618 14844126 61 18335982090084666986 14866123 147 18341054137182094347 15042514 8 18122907791709826571 15082195 135 17617077124339306181 15230672 131 18265336111123868142 15324884 4 16958184881516480965 15326921 28 18120913059254438056 15400415 2 18267020562294114240 15439362 3 17616527363655736476 15927050 60 18198341741607047471 15950262 2 15768399122566520049 16988056 13 16389282060256943004 17913733 40 18124611781646255729 17980427 26 17765139580185419284 19958102 18 18410572851902753158 20600515 1 17984158207829563113 20775438 99 16756864774974815871 21033648 29 18269541785432879256 21796203 349 17179435650560942018 23559900 14 18125714845522864168 255183 313 18270134486491819313 283562 15 18342171159807526729 3178227 256 18120107319379233619 4409770 3 18335408110781582823 469060 322 18265634202690146609 5171179 24 16894538473483155900 5265222 85 18337691741125543140 5385378 56 18051706442715792617 653340 110 18268422607328539978 6673363 416 17761787552598275444 6700243 42 17551274995601551116 70251023 43 17254836893512959979 79837 15 18409737265451216562 9862522 239 18188204291095408509 9981440 41 18336267829937359721 > 618.1 10.52 7.93 1.09 22.69 7.39 0.09 -3.68 -2.04 -12.46 1.46 0.17 -0.98 0.06 > 1326.525 > 348.3 > 2 5 10 $$$$