71758836 -OEChem-04192411323D 67 72 0 1 0 0 0 0 0999 V2000 -3.5592 0.6013 -1.7608 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -2.5274 -2.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -0.1260 2.9604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6945 5.3986 -0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 -1.8479 -0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 -1.3129 0.8379 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.8282 2.2958 0.6717 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -1.0612 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 -1.6189 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4869 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 -1.8252 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 0.4748 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 0.9340 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1167 1.1976 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2185 1.5764 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -2.2663 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 -2.3804 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 2.7150 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 -3.0489 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -3.5082 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -1.5906 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 0.2463 2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 -3.6485 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 1.7500 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 3.1943 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 4.0102 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -1.5209 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 3.0406 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 4.1524 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 -0.4107 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 -2.5692 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -0.3489 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9239 -2.5074 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5070 -1.3971 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 6.4969 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 -0.9107 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -2.5482 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -2.3487 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -0.6991 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -2.8970 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -1.7758 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 0.5086 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 -1.4019 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 -2.3641 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 -3.8048 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -4.3961 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -3.2091 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 -2.6088 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -0.9307 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 1.2801 3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -0.3729 3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 -4.6677 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 -3.0145 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 0.9007 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 3.7249 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 2.6488 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 3.8975 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 4.8398 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 3.1676 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 -0.0298 3.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 -3.4395 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1591 0.5158 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5479 -3.3235 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5849 -1.3488 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 6.4524 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 6.5849 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 7.4082 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 60 1 0 0 0 0 4 29 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 71758836 > 1 > 1 30 22 26 28 29 21 13 24 10 20 32 18 23 14 16 19 33 25 7 31 27 12 17 8 9 3 6 4 2 11 5 15 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.58 17 0.05 18 -0.15 2 -0.57 21 0.41 22 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.36 5 -0.51 54 0.15 58 0.15 59 0.15 6 -0.81 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.05 8 0.16 9 0.22 > 8 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 4 17 19 20 23 rings 4 5 8 9 10 rings 5 7 12 13 15 18 rings 6 15 18 24 26 28 29 rings 6 27 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0446F3F400000001 > 101.3043 > 61.077 > 10190108 129 16900463231314869823 10290309 65 17543081529345880192 10411042 1 18338513050114815758 10675989 125 18124321767984598004 11135609 187 17765157559229938017 11488393 25 18337957916695398571 11578080 2 17313396685096752391 11720765 8 18410281523817780996 11763715 3 18265629692980195598 12166972 35 18342449348770616507 12293681 160 17267520812511735009 12633046 712 17968963936043916795 12788726 201 17683516239333125744 13009979 54 17917720084524692563 13140716 1 18046367244474274000 133893 2 18268728253499854257 13540713 5 17987257645403915427 13757389 114 17836656223271776228 13782708 43 17967819400991667923 13911987 19 17690010346028909061 140371 6 18339640148243207258 14068700 675 18200585913121166403 14068700 686 17985540053755466502 14508225 48 18339072692615916918 14784336 7 18114453449662876810 15021287 119 18341065016919038443 15131766 46 15581254564133408750 15198563 99 18195521485559914844 15439362 3 18264764548568365749 15684973 49 17107888843882360674 15775530 1 17826251853680580171 16087824 20 17906447732994396941 16992727 255 17682108886051269869 17686467 74 18270950256023417458 1813 80 18272937085422574246 18365409 1 17414997947175282841 19319366 153 17910388725463279413 21304303 282 17255661020590271988 2132832 1 18130792243605288467 21927370 108 18338810995980000514 23536364 44 18191291690013417503 23559900 14 18337098055853862419 23929065 36 17904459837381982362 244849 19 17749961084552368515 25147074 1 17988380233790921275 255183 313 17623301472021456193 3380486 145 18051146795196180139 3504750 166 17542213572485963466 376196 1 17756416428597852680 3882209 13 18337660937366991956 4280585 95 18339351947063198766 44802255 64 17252310202970810420 46194498 28 18337661036309619391 469060 322 18198629838912216595 508180 173 18042117674882014649 5219985 13 17544190940340842060 57527293 21 17986121699717019826 6700243 42 17699031508659621622 70251023 43 18408602556851137099 > 680.46 12.32 7.18 1.71 5.16 12.59 -0.79 -17.11 3.8 -11.27 1.32 1.43 -0.47 -1.61 > 1492.17 > 373.7 > 2 5 10 $$$$