46903266 -OEChem-04242404433D 79 83 0 1 0 0 0 0 0999 V2000 5.4267 2.2895 -0.1662 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -1.0024 -0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 1.4624 0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4618 -2.2737 0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -0.9137 1.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 -0.4927 1.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 2.1974 1.5963 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -3.0142 0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -2.2227 0.6797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 -2.1991 0.1748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3869 -2.3086 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2290 -1.3163 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7232 -1.1557 1.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4008 -2.9385 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -3.5916 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 1.4863 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 0.8408 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 1.5969 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 2.4328 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -0.6365 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 0.9715 -1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 2.7804 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -0.0806 -2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -1.2397 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5343 -0.4192 2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 2.3625 2.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 2.9371 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 1.4419 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 3.5915 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -0.6311 -3.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -4.2381 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 -1.9490 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 3.7493 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 4.0685 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 0.8761 -3.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 -0.1607 -4.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 -1.2958 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 0.0678 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2880 -1.7472 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 0.9802 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2718 -0.8348 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 0.5289 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -1.7299 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 -2.9216 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 -1.9207 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -0.6482 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -2.1648 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -3.9406 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -2.3235 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -3.5422 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 -4.2432 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 -4.0736 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 -1.4825 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 0.1374 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 -1.4890 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0079 -0.3104 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4140 -1.0113 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 0.5571 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9421 -0.2665 3.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 2.1535 3.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 1.6706 3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 3.3934 3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 2.7007 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 2.2574 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 3.8521 2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 -1.4392 -4.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -4.8676 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -3.9909 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -4.7832 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 4.1337 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 4.7012 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 1.2469 -4.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -0.6021 -5.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9179 -2.3067 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -3.1952 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 0.4747 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -2.8071 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2643 -1.1861 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7467 1.2395 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 17 2 0 0 0 0 4 24 1 0 0 0 0 4 74 1 0 0 0 0 5 32 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 32 1 0 0 0 0 9 37 1 0 0 0 0 9 75 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 27 2 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 30 2 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 33 1 0 0 0 0 27 63 1 0 0 0 0 28 35 1 0 0 0 0 28 64 1 0 0 0 0 29 34 1 0 0 0 0 29 65 1 0 0 0 0 30 36 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 33 34 2 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 36 2 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 M END > 46903266 > 1 > 1 86 23 14 140 84 43 38 29 100 9 90 108 71 121 80 118 36 39 70 98 120 22 62 58 15 47 78 124 59 138 115 52 27 31 41 17 85 48 16 11 13 91 2 96 44 8 103 93 34 54 143 73 32 131 83 79 45 102 69 37 123 67 60 82 128 129 33 142 26 63 132 7 74 109 139 25 21 112 72 133 104 68 3 61 35 42 122 5 110 114 65 92 12 24 99 51 55 53 88 46 136 20 119 6 101 56 40 125 137 106 126 28 116 97 10 127 117 75 66 57 64 49 18 95 87 30 4 94 141 81 130 19 107 105 76 50 135 134 111 89 77 113 > 52 1 -0.19 11 0.28 12 0.3 13 0.3 14 0.3 16 -0.24 17 0.71 18 -0.05 2 -0.56 20 0.42 21 0.05 22 -0.15 23 -0.14 24 0.28 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.3 32 0.69 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.12 38 -0.15 39 -0.15 4 -0.68 40 0.19 41 -0.15 42 -0.15 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 9 -0.55 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 cation 1 9 donor 5 7 16 18 19 22 rings 6 19 22 27 29 33 34 rings 6 21 23 28 30 35 36 rings 6 37 38 39 40 41 42 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBAFE200000001 > 132.4888 > 55.914 > 10032420 55 17458614627606090952 10290309 65 18114739322538216666 10305334 12 18127146181401351153 1100329 8 18268158723677686626 11136256 1 18270677568127742958 11578080 2 17459741524114384757 11607047 403 16054091727487973449 12156800 1 17839787808517920332 12677640 9 17908152318849884218 13383661 66 16684265168658753678 14068700 675 18271811250039818707 14279260 333 18268431240687922150 14395042 70 14831085075051041905 14840074 17 17845645937561603013 15968369 153 17917704721837891216 18336668 15 18113910372601591971 19611394 137 18043833054344746067 20764821 26 18339634638238094336 22223350 30 17755882044477516715 23419403 2 18115847699357422695 392239 28 18339375054060767042 469060 322 16877953723847423246 563151 248 17060060384289093231 57527293 21 17630895889698951359 9896288 288 17842569440220028000 > 813.67 12.79 4.92 3.09 17.59 0.88 -3.58 -5.23 2 1.72 2.24 -4.8 0.96 0.12 > 1759.502 > 447.4 > 2 5 10 $$$$