60190367 -OEChem-05102418423D 63 67 0 1 0 0 0 0 0999 V2000 -4.1576 0.1695 2.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -3.2573 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 4.2574 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 -0.9932 0.8701 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 -3.4415 -0.4366 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 -0.5998 -0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -1.3639 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 -1.0422 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -0.8778 1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -0.6964 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 -2.9178 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -1.4920 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -1.3642 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 -1.4385 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -2.9185 -0.3302 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0508 0.6766 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 0.0821 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7614 -0.2392 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 0.6995 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 -3.3085 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 1.3803 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0378 0.1894 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 1.8102 -1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8677 0.6181 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 1.9111 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3419 1.9136 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 1.8822 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 3.1019 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 3.0851 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 4.1737 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 0.0432 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -1.4885 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -1.1958 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 0.2160 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -3.1625 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 -3.4639 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6935 -1.1570 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 -2.5842 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -2.4536 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -0.9392 2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -3.3739 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4598 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 -0.7324 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -0.8825 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -2.6472 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 -4.3391 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.2678 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 2.1815 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1968 0.9204 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 -0.7718 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 1.0856 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 2.7765 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9136 0.7500 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8502 -0.1764 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 1.9577 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 2.1559 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4930 2.7384 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 1.8034 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 4.0464 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 -3.5085 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 5.1957 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 3.7718 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 3.6185 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 1 0 0 0 0 2 60 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 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 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 19 27 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 60190367 > 0.8 > 1 19 23 36 4 9 38 45 6 16 35 44 14 15 20 17 3 32 29 33 34 42 43 39 26 27 25 37 31 30 41 5 10 40 24 2 8 7 21 28 12 11 18 22 13 > 28 1 -0.57 10 -0.18 11 0.27 12 0.3 13 0.3 14 -0.33 15 0.45 17 0.06 18 0.57 19 -0.15 2 -0.68 20 0.28 25 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 4 -0.66 42 0.36 44 0.27 5 -0.9 55 0.15 58 0.15 59 0.15 6 0.03 60 0.4 7 0.18 > 6.8 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 5 6 10 14 16 19 rings 6 16 19 25 27 28 29 rings 6 17 21 22 23 24 26 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966E9F00000001 > 71.6068 > 66.146 > 10411042 1 18051980221433199574 10556698 54 17610594455348239437 10675989 125 18413110567357640856 11135926 11 18270695263086982184 11331351 85 16912585978000962394 11720765 8 18121490263770972658 12166972 35 17702940323545426347 12403259 415 18041288677775058011 12422481 6 18042109012181424864 12769317 202 18412820313235161721 13402501 40 18186513311469546413 13540713 4 18189351193735350283 13583140 156 18335711499056834923 13590594 115 18053114929974191802 14117953 113 18342463647829230620 14347329 18 16733840670464921607 14508225 48 18053958260036173494 14739800 52 17531792577238874457 15081414 286 18269849644350698098 15082195 135 18128799989219344143 15131766 46 18130238172077691113 15198563 99 17837227978598842582 15324884 4 17970094276862573250 15439362 3 18340488958582874380 15530120 55 17985796368992651605 15629462 23 17330547649151123414 16988056 13 18336827490204737036 16989378 47 17058954185619161310 17349148 13 16773794741254536367 17980427 26 18042380535096535427 21033648 144 18336552728303607489 21033648 29 17748829627116028513 21304303 282 16982334950055603398 21388113 180 18334852857373243213 21475661 188 18113332037811533225 21792961 116 17972050141299308822 21968339 14 18271795839491893160 22121540 332 18113331990825233588 221357 26 18265893558495449165 23516275 100 18041267864169708645 23522609 53 17560256769103625553 23559900 14 18411137992010323155 244849 19 18041577895971525779 24771293 8 18059294237400613842 2838139 119 18261661628455772381 3388396 114 18131354128666277361 340366 18 18059283275963690247 34797466 226 18411979144818589831 376196 1 18193269917685038688 46194498 28 18411976928272515471 474 4 18341617056954102522 495365 180 18342449387372172160 5081480 168 18195552340315019901 5223283 242 17478894888448640277 57724786 102 18270974448961622889 60123966 16 18339636754823365727 6086070 43 18261671454871960723 9658208 31 17530974570600079715 > 584.83 13.99 4.92 1.55 17.89 1.75 -0.21 10.45 5.44 -10.37 1.22 1.69 -0.48 3.31 > 1262.986 > 318.5 > 2 5 10 $$$$