55312004 -OEChem-05042419083D 48 50 0 1 0 0 0 0 0999 V2000 7.4759 2.6723 1.1917 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -0.6872 0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4112 1.9007 0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 -0.6100 1.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 -1.4875 -0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1408 -0.1090 -1.4809 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 -0.8061 -0.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 1.1884 -1.7154 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 1.3762 -1.3007 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 -1.8134 0.0329 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1208 -0.6116 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -3.0167 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -0.9469 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -0.7177 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -0.4283 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 0.3142 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 -0.0297 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4196 0.6808 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 1.4236 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 0.1667 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 1.6068 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 1.0396 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 -1.2898 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 0.8489 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9334 -0.4111 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -1.4804 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9385 3.1550 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4955 -1.9280 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -2.1018 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 -1.6180 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 -2.7999 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 -3.3050 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -3.8792 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -1.6768 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -0.0696 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -1.1428 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 0.1904 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 0.8238 2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 2.1432 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 2.0027 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -2.1446 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 -2.4854 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7542 3.8753 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 3.1134 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 3.5278 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4748 -2.6483 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8592 -2.2341 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5240 -1.9040 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 20 2 0 0 0 0 8 9 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 55312004 > 1 > 3 136 130 27 48 142 65 84 86 168 125 8 29 133 159 25 139 154 45 124 107 151 83 11 36 7 111 68 114 132 169 46 98 74 60 64 41 5 43 12 2 91 32 92 80 49 89 150 143 24 167 140 120 95 164 55 16 52 26 50 100 115 153 33 96 149 135 93 81 58 71 40 28 53 57 165 129 56 66 42 160 161 79 1 119 72 137 102 155 141 131 47 31 162 157 44 148 127 152 19 73 163 145 156 118 109 21 104 147 82 76 39 122 85 6 37 54 38 22 90 106 70 63 62 15 146 110 128 17 30 9 34 112 14 20 35 138 69 4 51 87 121 99 23 166 78 61 59 113 134 13 105 88 108 116 126 67 94 75 77 158 117 144 97 123 101 103 18 10 > 35 1 -0.19 10 0.44 11 -0.14 13 0.57 14 0.32 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.57 20 0.46 21 0.19 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.36 30 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.73 6 0.58 7 -0.71 8 -0.42 9 -0.23 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 9 20 cation 5 6 7 8 9 20 rings 6 11 15 16 18 19 21 rings 6 17 22 23 24 25 26 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 034BFE8400000003 > 77.678 > 40.601 > 10 15 18413108376680927267 10554248 39 16845002395455078340 11719270 70 13767922421067623664 11991303 11 15051437341116673509 12166972 35 9583227370699730991 12342043 65 18120097178703205998 125118 31 18201157646182702232 12516196 113 17967818249385569727 12596602 18 18410014295358010275 13533116 47 14201401578026400846 13668630 136 11530481108492159064 13782708 43 11458719308619895325 14251757 52 16128658569999782402 14341114 176 18341897368136925102 14461889 52 18260833726170136290 14840074 17 16415759730023555080 15119646 104 13840260351720710216 15183329 4 10880001263329045598 15188451 53 14345781752689033180 15326921 28 17243845759345299181 15510800 12 13262671475503888832 15575132 122 15841559539435704769 1577012 14 14548736192590916639 190975 80 17822012050859483730 1979834 28 18409731755820176070 2026 5 12251899300501380729 21033648 29 17845667945743719461 21130935 74 18335143042596579227 21136928 126 14667254333667737272 21521239 73 8934993763731489196 22149856 69 18261690181213506115 2215653 11 10159700218395184604 22224240 67 18272089422298071799 23081809 10 17060326405857688574 312425 54 18041279867984880787 3383291 50 17458920326884764411 3663271 9 18187363216228743994 38570 142 13830140489848839031 397830 11 18410011035266770647 4258327 124 17060325332770193725 4340502 62 18333446548121568738 5104073 3 18262511482145198290 5364581 5 18339078319160608121 54076057 127 18131075927087206894 54076057 255 16271927155882086594 59682541 35 18113899416234790208 59682541 52 10015591601413732004 6126387 218 17385996287834966031 8988823 20 14345799366518953694 9689198 14 16702028616317991962 > 526.44 24.32 2.6 1.58 1.51 0.61 -0.13 5.32 -13.47 -0.01 -0.22 -0.94 -0.03 2.95 > 1125.935 > 294.2 > 2 5 10 $$$$