9938402 -OEChem-04272401073D 83 88 0 1 0 0 0 0 0999 V2000 -7.9126 -2.2203 -1.6738 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -3.0030 2.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 -0.3800 -1.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 -2.2749 0.5363 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 -1.8294 -0.6023 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 -1.0035 -0.8823 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 -0.9029 0.7455 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1205 -2.6793 0.5369 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 1.8666 -0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 -0.7055 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 0.6462 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -0.4949 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 -1.3250 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 1.2837 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 1.5821 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 -1.6087 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 -1.7474 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -2.5604 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 2.6611 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 2.9592 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 3.5858 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 -2.5594 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -2.2958 0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8494 -2.8227 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -3.1961 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4610 -1.5612 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -2.9522 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 -0.0551 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 1.3401 0.3259 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3147 2.1967 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 -2.0026 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 -3.6751 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 3.6695 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 3.1897 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 4.1482 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 -1.7760 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5192 -3.4486 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5058 4.5742 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 5.5220 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 -2.4991 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 5.9405 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 6.4136 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 0.5367 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 -0.2033 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 0.2792 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -0.6327 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -1.5324 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 0.6913 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2198 1.4244 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 1.2112 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 1.7590 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -2.6034 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -1.2495 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -2.5429 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 -1.4868 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 -2.9003 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -3.3926 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8554 2.5530 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 3.1132 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 2.8695 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 3.6201 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 3.8096 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 4.5393 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 -2.5006 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 -3.6071 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -4.2517 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 -3.0481 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -0.5247 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4546 -1.1389 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 1.3153 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.8915 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 2.0327 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 1.2416 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -1.4336 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6145 -4.4156 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 3.0809 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 3.6136 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7439 -1.0326 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7693 -4.0189 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 4.2176 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 5.9039 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 6.6360 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 7.4775 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 22 2 0 0 0 0 3 28 2 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 26 2 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 7 68 1 0 0 0 0 8 24 2 0 0 0 0 8 26 1 0 0 0 0 9 29 1 0 0 0 0 9 34 1 0 0 0 0 9 73 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 12 17 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 20 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 21 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 69 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 30 33 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 36 1 0 0 0 0 31 74 1 0 0 0 0 32 37 2 0 0 0 0 32 75 1 0 0 0 0 33 35 1 0 0 0 0 33 38 2 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 39 2 0 0 0 0 36 40 2 0 0 0 0 36 78 1 0 0 0 0 37 40 1 0 0 0 0 37 79 1 0 0 0 0 38 41 1 0 0 0 0 38 80 1 0 0 0 0 39 42 1 0 0 0 0 39 81 1 0 0 0 0 41 42 2 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 9938402 > 1.4 > 1 16 183 46 159 154 198 197 195 57 43 116 138 192 164 136 157 139 17 53 174 110 193 131 177 194 175 120 99 102 85 146 3 137 160 62 64 173 27 185 54 167 93 118 60 170 7 108 11 25 114 101 103 153 125 38 88 111 50 97 2 190 130 78 28 104 152 35 12 49 155 169 184 105 112 149 95 52 172 86 20 106 32 163 51 18 142 19 109 87 107 26 171 67 61 31 178 55 188 48 127 176 186 13 14 181 74 132 91 73 141 22 196 180 168 151 80 150 182 189 23 128 44 58 72 65 30 29 83 92 89 158 156 76 143 69 96 15 191 5 165 98 9 123 59 79 100 42 39 113 94 36 70 162 134 21 135 117 179 187 8 4 144 124 10 82 140 6 121 122 148 133 68 90 63 71 66 126 81 33 115 119 166 161 45 75 56 84 77 129 41 34 24 47 37 145 147 40 > 45 1 -0.18 16 0.26 17 0.3 18 0.3 2 -0.57 22 0.57 23 0.36 24 0.04 25 0.14 26 0.37 27 -0.14 28 0.57 29 0.33 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 -0.14 34 0.41 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 40 0.18 41 -0.15 42 -0.15 5 0.31 6 -0.71 65 0.15 68 0.37 69 0.15 7 -0.73 73 0.36 74 0.15 75 0.15 78 0.15 79 0.15 8 -0.57 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.9 > 13.2 > 13 1 2 acceptor 1 3 acceptor 1 7 donor 1 9 cation 1 9 donor 3 5 8 24 cation 3 6 8 26 cation 5 5 6 8 24 26 rings 6 11 14 15 19 20 21 rings 6 27 31 32 36 37 40 rings 6 33 35 38 39 41 42 rings 6 4 10 12 13 17 18 rings 6 9 29 30 33 34 35 rings > 42 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0097A5E200000001 > 109.4341 > 68.745 > 10439779 11 18120648038269979760 12107698 1 18411138047871388574 12677640 9 18339645516742226629 12788726 201 18262520411007725521 12857493 111 18410855499421424472 14068700 675 18408040714735339166 14294032 229 18197501723334395723 14725015 67 18412822486842158274 15198563 99 18341047433338544989 15200665 1 18266747870403977713 15264996 163 18262798445842875741 15320467 1 18121504553043264152 15351339 4 18260823847286302408 15400415 2 17474390176114587960 15420108 30 17830171303295384714 15439362 3 17762331823458058273 15444296 121 18265338292539116228 15968369 153 18200861963591150892 15968369 26 17614834545620003357 16664035 7 18341884217353311720 18365409 1 18122071905654434860 19311894 1 18050290271881245138 21133410 171 17686006809333035915 23559900 14 17896042212251393738 24771750 20 17035013741806342037 3388396 114 18266184022796954348 4066623 53 18340766030880555144 4353968 344 18341610361633598046 58083652 198 18337391638860332403 6004065 56 17979632669825905303 6700243 42 17843435987697767366 9961470 85 18339350899281875400 > 824.59 16.74 8.85 1.35 4.18 16.5 -0.02 -17.12 -5.84 -6.79 1.51 -0.18 -0.93 -2.15 > 1766.174 > 455.1 > 2 5 10 $$$$