16195562 -OEChem-04162413443D 76 81 0 0 0 0 0 0 0999 V2000 1.6028 3.3379 -3.2322 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6949 -4.1096 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 3.0634 2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 2.0543 1.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -0.6011 0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 1.8398 0.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2790 -2.1606 0.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 2.6640 -0.7722 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 1.2959 -2.6535 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 -0.0100 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 -0.2356 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4406 1.5037 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 1.2831 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7928 -1.8458 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 2.6121 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0124 -1.9685 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 -3.0449 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 2.9253 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 -2.8774 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 -2.8508 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -1.2928 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6659 -4.2936 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3736 -3.3414 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7152 -3.3143 2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 -3.2172 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 0.6785 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -0.1878 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 3.8406 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7543 -0.7398 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 0.4350 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 3.5196 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8694 -4.3797 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 4.0781 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 2.0707 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -1.5339 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 1.8533 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 4.3763 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 2.3691 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -0.6705 -2.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 2.4113 -2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9470 -5.5368 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6879 -0.2264 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -0.4532 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 -0.7007 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -0.6045 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1390 1.9652 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 1.9269 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 1.5342 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 1.7442 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 -2.9900 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 -3.7518 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -2.2375 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -2.2107 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -3.7178 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1473 -3.9749 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8754 -2.4911 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2062 -2.4632 3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2607 -3.9285 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4795 -3.3022 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 0.0040 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 4.1942 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 4.6749 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0970 -0.0561 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1615 -0.2252 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5926 -0.9768 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2924 -5.3464 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 4.7508 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 1.1705 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -2.3919 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -0.8698 -3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 5.2785 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 1.6769 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 1.0861 -3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 -6.3808 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 -5.7934 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 -5.4081 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 2 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 15 2 0 0 0 0 4 36 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 28 1 0 0 0 0 8 36 1 0 0 0 0 8 40 1 0 0 0 0 9 30 1 0 0 0 0 9 40 1 0 0 0 0 9 73 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 25 1 0 0 0 0 16 29 1 0 0 0 0 17 22 2 0 0 0 0 17 50 1 0 0 0 0 18 33 2 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 27 2 0 0 0 0 21 35 1 0 0 0 0 22 32 1 0 0 0 0 22 41 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 32 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 26 36 1 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 39 1 0 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 32 66 1 0 0 0 0 33 37 1 0 0 0 0 33 67 1 0 0 0 0 34 38 2 0 0 0 0 34 68 1 0 0 0 0 35 39 2 0 0 0 0 35 69 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 70 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 M END > 16195562 > 1 > 1 151 113 57 53 176 136 127 128 165 125 147 137 25 120 50 174 121 48 98 7 182 69 106 34 162 17 149 153 89 122 142 144 43 18 93 172 155 116 70 5 55 45 129 27 133 140 115 156 54 177 124 157 71 105 85 112 67 134 161 132 46 22 99 35 82 173 118 181 178 68 78 4 10 104 42 170 159 163 91 152 108 49 146 52 141 102 169 24 119 65 86 36 29 126 74 92 158 143 117 63 95 38 114 168 75 164 62 51 14 26 30 111 66 171 83 167 9 131 23 56 58 150 110 94 183 130 154 44 180 28 47 41 109 81 13 100 39 32 135 87 6 96 59 88 20 179 103 145 97 77 80 107 175 37 148 76 21 16 138 73 3 33 84 139 101 166 40 19 12 11 64 79 123 61 2 72 160 60 90 15 31 8 > 52 1 -0.38 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.54 16 -0.14 17 -0.15 18 0.09 19 0.37 2 -0.56 20 0.37 21 0.1 22 -0.14 23 0.28 24 0.28 25 -0.15 26 0.09 27 -0.15 28 0.44 29 0.14 3 -0.57 30 0.12 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.54 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.5 41 0.14 5 -0.84 50 0.15 59 0.15 6 -0.66 60 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.84 70 0.15 71 0.15 72 0.15 73 0.37 8 -0.42 9 -0.55 > 8.4 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 9 donor 6 14 16 17 22 25 32 rings 6 18 31 33 34 37 38 rings 6 2 7 19 20 23 24 rings 6 21 26 27 30 35 39 rings 6 5 6 10 11 12 13 rings 6 8 9 26 30 36 40 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00F71FEA00000001 > 151.8405 > 66.001 > 10622 236 18411987996213638097 11136131 41 17909262825535746680 11227150 75 18408598184241854078 11478447 58 18193836174511304130 11607047 403 18055341690503952208 117089 54 18129397040965195695 11973864 118 18408046230144169574 1200032 147 10591754399262251164 131258 38 18192706963325997084 13560911 23 18272377451299391199 1361 4 18341898540446900896 13782708 43 18264488559098153797 14068700 675 18409449146624017096 14201967 108 18271528697201767399 15320294 125 18265628580472804749 15538507 19 18340202982601666184 18603816 31 18117276947819279189 19301676 85 18267862973233029919 19303781 99 18114473283520214224 19304671 126 14779555616348129862 19841028 212 18413386557618240401 20156587 161 17970049072812143218 20691028 202 11748028345108342111 20775438 99 18043537324713924904 208703 8 18412256221005042678 21585483 132 18335413560858426010 23569914 152 12758251803268157168 260245 28 18263360283162845466 437795 139 18272654536587469240 45377200 153 18128268788118362374 4756088 132 17695618942036830031 4760202 70 18333740114053047812 50009960 94 18201429294400463413 50742298 180 18272366486195975686 6058803 2 18054820453136370017 6201460 15 18337394966843035499 636783 183 18335970983468733162 6695519 79 14404903561607687948 9511036 111 18410571747954168122 9831354 38 17968094261095854842 > 805.1 24.6 7.98 2.47 0.38 3.69 -0.73 41.81 0.65 2.04 1.64 -2.48 -1.13 -7.99 > 1740.768 > 443.4 > 2 5 10 $$$$