57304727 -OEChem-04192410313D 60 64 0 1 0 0 0 0 0999 V2000 -0.8322 0.3641 2.4713 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4015 -0.1353 1.1008 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 3.4213 -0.8515 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -1.1011 -0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -3.2204 -0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 -1.7361 -2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 0.2379 2.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 -2.3887 -0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9318 -0.4237 -1.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1617 2.1873 -1.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4135 1.5690 -0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -1.1181 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -1.1806 0.5827 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -1.3794 0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 1.2770 -0.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8050 -0.3147 -0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9786 1.8316 0.4987 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0978 2.3847 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7188 3.1543 -0.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -0.2028 0.9728 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9642 -1.4015 1.1345 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0042 -2.1460 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0632 -2.3731 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5264 -2.3028 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0805 -2.7609 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 -0.8194 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 0.2431 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 1.1263 1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 0.6878 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.3821 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 -1.7384 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -0.3020 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 1.0265 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 0.5450 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 2.0684 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 2.5082 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9946 0.1996 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -1.7661 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1369 1.6896 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0344 2.6715 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 0.6015 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -1.8704 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 -3.1657 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9888 -1.3266 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9303 -3.0465 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 -3.8126 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2449 -2.0929 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 2.0663 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 1.3736 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 -1.6245 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 1.7768 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 0.4446 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 -2.3383 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 2.1073 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 -1.9873 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4639 -2.2685 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5013 -2.1542 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1362 3.3967 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6160 4.1116 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7462 3.4620 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 22 2 0 0 0 0 6 31 1 0 0 0 0 6 53 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 37 2 0 0 0 0 10 39 2 0 0 0 0 11 40 2 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 50 1 0 0 0 0 14 32 2 3 0 0 0 15 33 1 0 0 0 0 15 36 2 0 0 0 0 16 34 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 34 2 0 0 0 0 18 39 1 0 0 0 0 18 58 1 0 0 0 0 19 36 1 0 0 0 0 19 40 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 35 2 0 0 0 0 35 54 1 0 0 0 0 37 39 1 0 0 0 0 38 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 40 60 1 0 0 0 0 M END > 57304727 > 1.2 > 1 53 148 117 137 109 48 30 150 108 22 102 11 125 14 143 91 12 51 49 142 74 52 98 156 67 111 114 65 10 45 145 112 133 59 83 55 33 149 73 50 85 75 84 105 60 157 31 101 140 69 78 141 18 131 121 76 41 82 8 97 88 127 81 87 44 92 32 136 27 130 126 28 153 46 100 70 89 79 147 118 4 15 124 34 57 158 107 36 9 21 110 154 20 139 144 152 23 7 94 63 40 93 123 120 19 119 56 37 58 146 128 47 122 116 104 43 77 135 103 138 99 113 54 6 25 16 129 155 66 95 39 38 80 29 86 26 24 61 13 151 17 68 134 71 35 2 90 72 106 96 115 5 132 64 62 3 42 > 51 1 -0.45 10 -0.57 11 -0.57 12 -0.39 13 -0.65 14 -0.51 15 -0.57 16 -0.42 17 -0.51 18 -0.37 19 -0.49 2 -0.37 20 0.44 21 0.28 22 0.58 23 0.05 24 -0.2 25 -0.2 26 0.12 27 -0.28 28 0.37 29 0.37 3 -0.08 30 0.63 31 0.71 32 0.54 33 0.14 34 0.65 35 -0.11 36 0.44 37 0.63 38 0.3 39 0.63 4 -0.09 40 0.57 43 0.1 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.57 50 0.37 53 0.5 54 0.15 58 0.37 59 0.37 6 -0.65 60 0.06 7 -0.57 8 -0.57 9 -0.57 > 13.2 > 16 1 10 acceptor 1 11 acceptor 1 13 donor 1 14 acceptor 1 18 donor 1 19 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 8 31 anion 4 12 20 21 22 rings 5 3 15 33 35 36 rings 6 1 12 20 26 27 28 rings 6 16 17 18 34 37 39 rings > 40 > 2 > 0 > 0 > 1 > 0 > 1 > 42 > 036A669700000001 > 96.9797 > 81.529 > 10625338 86 16081365254789642429 11135609 127 18341612647109210136 12522641 24 17531519876569302138 12664476 115 17385444302648202142 13811026 1 18186804690102199913 150020 25 18113059337700681827 15064981 194 17826243075104627654 15064986 266 18335986466683390275 15198563 99 16056887888826508105 1577012 14 18341612655208547342 15840311 113 18260550021588174508 16994733 274 18113894996676734009 1754911 235 18333448729837893373 17686467 74 17530684321838450525 21033648 29 17022907882751107354 21792965 169 18201174182428855040 23576562 1 18128248086217538333 249057 3 18201436952702055534 4516262 110 18333732442455739312 4625314 4 18335420167029563299 > 747.93 35.19 3.59 1.44 23.5 0.79 -0.53 15.5 13.37 -7.19 1.35 0.42 -0.1 -1.1 > 1562.692 > 425.3 > 2 5 10 $$$$