60193955 -OEChem-04262419433D 63 68 0 1 0 0 0 0 0999 V2000 4.6302 -3.7134 -1.4685 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -2.5280 0.4746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 2.9246 1.8605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 4.8584 -0.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 -1.9065 -0.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 -0.4786 0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 2.7695 0.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 -3.1829 1.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.7949 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 -1.4919 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -1.6868 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 -1.1101 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 0.7342 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 1.0115 0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0547 1.4816 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 1.5792 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -3.1958 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 -1.2980 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 -0.6136 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 2.8598 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 1.6037 2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -0.4970 -1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 -1.4417 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -1.6449 -2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3542 -1.6953 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 1.4229 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -3.3336 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 3.9777 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 2.5334 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 3.7914 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 -3.6757 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 -3.3799 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 6.1205 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -2.3317 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -0.8514 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -1.1899 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -2.5895 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -2.1904 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 -0.6950 2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 1.3426 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -3.3790 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -3.9896 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 0.3632 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 3.5442 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 1.6231 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 1.0324 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -0.5436 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 0.4577 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6262 -0.8867 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 -2.3928 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3045 -1.4760 -3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 -2.5830 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8796 -2.6501 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0431 -0.8988 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 0.4570 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 4.9291 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4136 2.4026 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 3.2808 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9590 -3.8658 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -3.2945 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 6.8530 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 6.4506 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 6.1142 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 31 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 58 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 27 2 0 0 0 0 8 32 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 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 41 1 0 0 0 0 17 42 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 43 1 0 0 0 0 20 28 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60193955 > 1 > 1 31 14 37 20 35 38 26 25 30 8 24 16 21 33 47 45 6 48 18 9 36 42 22 17 10 34 15 5 44 39 23 3 41 46 7 28 27 49 2 11 12 40 4 43 32 29 13 19 > 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.45 18 0.57 19 0.06 2 -0.57 20 -0.15 21 0.28 26 -0.15 27 0.2 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.11 32 0.08 33 0.28 4 -0.36 44 0.27 5 -0.69 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.66 60 0.15 7 0.03 8 -0.57 9 0.16 > 8.2 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 27 31 32 rings 5 19 22 23 24 25 rings 5 7 13 15 16 20 rings 6 16 20 26 28 29 30 rings 6 6 9 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CA300000001 > 92.4792 > 71.233 > 10290309 65 17760096502711136578 10411042 1 18337392621890897802 10675989 125 18266745877222777244 10940486 97 18127414440995676537 11135926 11 18266180728472252001 11477941 20 18124609587434711478 11488393 25 18336266854953649787 11763715 3 18121793724944222374 12788726 201 17539145960766000538 13009979 54 18059855017941382875 133893 2 18336561476788142065 13540713 5 18201452371834888025 13757389 114 17693103963389519172 13911987 19 17906457984695755877 14068700 675 18201708514873219531 14508225 48 18337666399937788047 14556957 393 18044958795885872622 15021287 119 18268160768894606915 15198563 99 18122623847527335046 15439362 3 18335979891172057221 15705408 1 18337684048443763612 15961568 22 18409731721745481618 16992727 255 17464525404722748597 17686467 74 18342167818745802106 19319366 153 17982725569695232813 2132832 1 18271523113569000523 21344244 246 18338510949691094494 21927370 108 18265342702590405963 23559900 14 18335416889378991459 23576562 1 18264209111214755373 24771293 8 18342737382958746066 249057 3 18196931064226258013 25147074 1 18202293480944454091 3380486 145 17905340528177191531 3504750 166 17252574687568945290 376196 1 17681545162666007824 4015057 19 18261119543016002194 4280585 95 18265885861455644786 44802255 64 17394452841427058604 45266715 3 18196382639641223124 46194498 28 18190437503187280167 469060 322 18198062473748375590 5080951 261 17481112658525224182 563151 97 18267597986039598009 57527293 21 17912366425197457450 5969126 39 18196082253834219854 6058803 2 18200611253887649353 6669772 16 18123476243879558892 6700243 42 17555477045649487526 > 645.44 12.15 7.5 1.64 5.97 9.38 0.14 -14.2 4.46 -13.97 2.58 1.81 -0.26 -3.09 > 1402.116 > 359.2 > 2 5 10 $$$$