440417 -OEChem-09032120263D 36 36 0 1 0 0 0 0 0999 V2000 3.1474 -1.0829 -0.1477 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 1.1628 -1.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 4.0506 -0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 2.8279 1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 0.3592 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -0.7040 1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -1.7758 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -1.8962 -1.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -2.6777 1.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 0.0107 0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 -0.6354 -2.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -3.0553 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 2.9717 0.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9170 2.0432 -0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9965 2.0827 0.9497 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3078 1.2750 -0.3038 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9424 1.1891 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 -0.7953 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 -2.0927 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -3.2575 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 3.3968 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 2.5774 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 1.4282 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 1.8379 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 0.5773 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 1.8216 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 4.5702 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 3.4469 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 -2.4574 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -1.9509 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 0.1941 -2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 -1.3491 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -3.6097 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 -1.4099 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -2.7013 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -4.0447 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 28 1 0 0 0 0 5 17 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 20 2 0 0 0 0 10 16 1 0 0 0 0 10 18 2 3 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 36 1 0 0 0 0 M END > 440417 > 0.8 > 1 105 85 164 135 159 97 66 80 61 163 130 79 127 39 8 104 32 155 35 123 111 77 68 70 141 26 118 126 116 73 134 153 86 107 38 7 58 168 115 90 156 165 145 137 112 151 40 18 146 57 16 136 131 5 142 125 108 88 78 147 33 144 27 91 95 128 63 25 56 48 161 150 154 124 133 143 24 121 84 34 103 166 129 71 29 46 81 148 106 160 158 9 54 28 13 49 99 60 152 69 138 100 149 30 120 139 41 101 62 51 67 10 59 21 167 102 157 94 113 50 44 122 132 140 74 109 87 43 52 37 114 76 162 119 75 12 89 53 82 36 83 17 96 22 20 42 93 4 47 6 64 110 92 19 45 3 65 14 117 72 55 31 11 98 2 23 15 > 28 1 1.51 10 -0.7 11 -0.85 12 -0.73 13 0.28 14 0.28 15 0.28 16 0.53 17 0.28 18 0.44 19 0.36 2 -0.56 20 0.57 27 0.4 28 0.4 3 -0.68 31 0.4 32 0.4 33 0.37 34 0.5 35 0.5 36 0.06 4 -0.68 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 -0.57 > 8 > 14 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 18 cation 4 1 6 7 8 anion 5 2 13 14 15 16 rings > 20 > 4 > 0 > 0 > 1 > 0 > 1 > 4 > 0006B86100000001 > 9.2007 > 71.099 > 12035759 4 17619884190256809597 12506688 2 18121497113963955564 12553582 1 18339650030709688918 1420 336 18410292493116599954 14251705 54 18121778597683938862 20600515 1 17684882013153140704 20645477 70 17545869886380807847 22889148 1 13046789152746964377 23526113 38 17976501157282410709 238 59 17188664976527862031 43471831 8 17617666449106571601 568465 68 17403169799544500801 6438718 38 18059295348989709750 81228 2 18271236132217629028 > 353.54 5.13 4.78 1.42 1.45 0.94 0.02 -4.58 0.27 -2.73 -1.1 0.73 -0.23 0.68 > 695.047 > 211.5 > 2 5 10 $$$$