60167861 -OEChem-03282404373D 60 64 0 0 0 0 0 0 0999 V2000 2.5625 -3.5597 1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -0.0054 -0.3051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 1.7344 -0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.8525 -0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6582 -2.0299 0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 2.1464 0.5281 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 0.7539 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 -0.4644 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 0.9838 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 -0.3070 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 1.1322 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 0.5665 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9360 -0.3358 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -1.5959 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 -2.8229 2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 -2.3212 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 -1.2845 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 1.8733 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 -0.0154 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 0.6397 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3785 -1.6443 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 1.0532 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 3.0458 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 -2.3054 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 0.2329 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1926 0.2821 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -2.0573 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 3.1274 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 -0.7881 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 4.1675 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5342 -1.0540 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 1.6368 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 -1.3693 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 -0.6105 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 1.8831 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 0.1384 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4505 -1.2314 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 0.5031 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 2.0675 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 1.1949 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 0.4016 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -0.3189 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -0.7292 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 2.5981 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -3.3186 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -2.6948 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -1.9951 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 -2.4093 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5943 1.6873 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7022 -2.4565 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -3.3146 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 1.2141 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9361 1.0258 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 -2.8539 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 4.0055 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3144 -0.5957 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 4.6252 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 3.8206 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.9537 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5555 -1.3846 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 3 44 1 0 0 0 0 4 18 2 0 0 0 0 4 22 1 0 0 0 0 5 21 1 0 0 0 0 5 31 2 0 0 0 0 6 22 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 24 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 26 31 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 60167861 > 1 > 7 98 37 153 73 80 91 82 110 107 128 89 66 69 126 122 12 18 142 77 108 102 118 121 135 54 21 55 67 111 134 78 145 92 59 146 14 26 148 112 97 115 74 3 25 149 76 40 84 158 123 51 34 32 141 42 79 114 4 58 96 72 151 86 94 57 156 15 138 155 52 6 71 106 157 129 45 140 87 75 50 47 49 24 16 28 35 65 117 44 133 101 60 125 46 2 131 39 144 41 31 62 5 137 81 68 113 127 119 103 124 104 19 116 22 136 9 152 130 10 48 33 109 150 143 27 95 88 30 83 8 61 132 147 1 13 23 29 20 43 139 93 63 17 70 154 64 38 159 99 105 100 11 120 160 36 53 56 90 85 > 37 1 -0.52 10 0.37 11 0.37 12 0.37 13 0.1 14 0.11 15 0.26 16 0.26 17 -0.11 18 0.41 2 -0.84 20 -0.15 21 0.16 22 0.62 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.87 30 0.14 31 0.16 4 -0.62 44 0.4 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 60 0.15 > 8 > 11 1 1 acceptor 1 2 cation 1 3 donor 1 5 acceptor 3 3 4 18 cation 3 4 6 22 cation 4 1 14 15 16 rings 6 17 19 24 25 27 29 rings 6 2 7 8 9 10 11 rings 6 4 6 18 22 23 28 rings 6 5 13 20 21 26 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616B500000007 > 110.9863 > 55.965 > 10299344 5 18334862701627851991 10316853 100 18260264178893753714 117089 54 17984713207936579878 11991303 11 17317876959232389429 12107183 9 17917713513324813453 12553582 1 18269822130816275004 12592606 108 18201999941642200167 13533116 47 18411698828918761025 13617811 41 17167865278968408517 13673619 4 18260547809886018213 13782708 43 18187075144757149463 14114211 68 17895490163294027350 14347424 109 17846497058140086104 14395042 70 16772940550027314264 14400156 147 17479171961048397442 14617045 38 18186522107098110958 15001296 14 18339633559425966051 15183329 4 18408886218445898363 15352257 5 18040154024672397907 15721738 202 18273496758326141355 17134984 74 17894632552376160818 19301679 30 17986962843054300238 19315092 285 17170100461854624074 19319366 153 18187362117714797550 20465049 17 18411422817293477198 20505436 4 17272288234969404740 208703 8 18200877275244142758 21130935 74 18199471133728450995 21267235 1 18272939301767714700 21781055 127 15697182715021882541 21792965 106 11312064257090176650 22033318 11 17916328103226272657 23522609 53 18121534338415070125 23559900 14 17967820504512789061 345986 75 18200302217715111432 404807 78 17241060906191054714 4073 2 18118966030123897585 4093350 32 17489869371350062318 437795 51 18260270767120215331 439807 62 18040715822936163327 44880168 125 17203322256931636622 46194498 28 17240203261446219540 54039377 194 18338238134091529118 57527295 17 17969787380396229496 58260988 587 17131539653472017984 6697151 62 18128230382104154389 70251023 43 18270967839360466440 86090 222 17894345605273180603 9831232 110 17968090941570950007 9962374 69 17988914617800630607 > 607.19 22.35 3.83 1.39 41.86 1.72 0.01 -12.63 2.17 -5.6 -2.09 -1.43 -0.64 -0.22 > 1315.671 > 329.2 > 2 5 10 $$$$