68949807 -OEChem-04252404513D 47 50 0 1 0 0 0 0 0999 V2000 -1.6103 -0.2920 0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 -0.0967 -2.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 0.2731 -0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 -2.5758 2.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -0.4671 -0.9037 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 -0.8911 -2.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -1.2613 1.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 2.6206 -1.9026 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -2.1194 1.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -2.1387 -0.9651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 0.0030 -0.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4129 -0.7550 -1.3308 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5486 -0.9179 -0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8058 -1.0875 0.9739 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3967 1.5312 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -2.5284 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 2.2156 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 -1.0180 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 -0.4117 -2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -1.2736 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.7286 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 2.3314 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -1.8462 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 3.3576 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 2.9603 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 3.4734 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 -1.8145 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -1.7477 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -1.7444 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -0.6873 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 1.9008 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 1.8392 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -3.1749 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -2.9174 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -0.6035 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -0.0275 -3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 0.1452 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 1.9592 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -3.5031 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 3.7617 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 3.0546 3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 3.9637 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 2.9991 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 2.2685 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -2.0468 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -1.9354 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -2.5543 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 18 2 0 0 0 0 7 27 1 0 0 0 0 8 21 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 23 1 0 0 0 0 9 27 2 0 0 0 0 10 23 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 45 1 0 0 0 0 M END > 68949807 > 0.8 > 3 21 20 14 35 29 9 28 12 26 32 33 30 10 18 19 22 7 34 15 25 8 27 31 16 13 6 17 23 11 4 24 5 2 1 > 40 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.14 16 0.28 17 -0.14 18 0.11 19 0.04 2 -0.68 20 0.23 21 0.1 22 -0.15 23 0.41 24 -0.15 25 -0.15 26 -0.15 27 0.47 3 -0.68 35 0.4 36 0.15 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 45 0.15 46 0.4 47 0.4 5 0.05 6 -0.57 7 -0.57 8 -0.9 9 -0.62 > 5 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 19 cation 3 5 7 18 cation 3 7 9 27 cation 5 1 11 12 13 14 rings 5 5 6 18 19 20 rings 6 17 21 22 24 25 26 rings 6 7 9 18 20 23 27 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 041C172F00000003 > 91.4088 > 91.972 > 10006869 2 17333651575425358617 1100329 8 18197229039982328921 11244481 83 18263915703995463314 11578080 2 18040709299244903229 12156800 1 15911674279606497960 12592029 89 17767103677498577191 12788726 201 18121221969832622250 13149001 5 18334566967291322027 133893 2 18196915872357012349 13681431 1 18342171193581676624 14181834 199 18127948984008866317 14787075 74 18116727398806795750 16945 1 18197759184642740036 1813 80 17988927742820052607 20510252 161 18047188549036061074 20567600 347 17691392436128169807 20600515 1 18337955567253432917 20691752 17 17822277016757375301 20775438 99 17832960000430047999 20905425 154 18341896332870816060 22956985 138 17972304390319795746 23419403 2 17976849758070816318 23557571 272 18056766425380869726 23559900 14 18042123318490257823 35225 105 17619066127466467344 5895379 119 16771018457483461505 6442390 28 16619288948799327841 81228 2 17910409293955858957 > 502.28 5.2 4.24 2.34 2.5 2.62 0 -3.21 0.31 -4.18 -1.81 0.16 -0.24 1.17 > 1106.365 > 266.3 > 2 5 10 $$$$