644662 -OEChem-04262410273D 59 63 0 0 0 0 0 0 0999 V2000 -1.1383 2.2028 0.9536 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 3.9462 -0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3922 -0.2460 0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1669 -2.2375 -0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 1.7933 -0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 0.2208 0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 0.9965 0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 -1.1169 0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 2.2684 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5036 2.2188 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 0.3432 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3527 1.6685 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7673 -0.1947 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 2.7332 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2881 -0.6282 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 2.2026 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1023 -2.0058 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 0.2469 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -1.0686 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7206 -3.1656 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 0.1383 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -0.4539 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4389 -1.7838 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9209 0.5959 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 -2.1107 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 0.6064 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5599 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1249 -4.1918 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1860 -3.5760 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 -0.1000 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 0.3763 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2786 -0.1183 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4361 -2.8944 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 1.7744 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8649 1.8336 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5805 3.3099 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 0.0645 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 -0.1163 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 2.1167 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4076 1.9081 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -1.2779 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 0.2351 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 1.2339 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 2.9006 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5021 -3.2702 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 2.0062 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2162 1.6340 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 -3.1417 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3511 -5.2480 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -3.9303 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -1.0217 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -0.1747 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4340 0.9631 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6252 -0.5668 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9040 -0.4695 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9245 -2.8980 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9639 -3.8749 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1927 -2.7973 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 2.3758 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 17 1 0 0 0 0 4 29 1 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 18 1 0 0 0 0 7 21 1 0 0 0 0 7 46 1 0 0 0 0 8 19 1 0 0 0 0 8 21 2 0 0 0 0 9 27 2 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 28 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 26 34 2 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 644662 > 1 > 5 25 93 20 94 167 82 128 134 157 104 170 154 200 43 35 91 42 75 171 127 161 30 159 27 72 193 111 166 144 117 207 7 115 141 67 205 19 4 96 198 36 188 33 78 169 146 113 17 119 102 158 156 122 132 6 97 150 1 148 131 85 63 137 53 165 206 125 40 38 34 121 83 202 98 60 185 204 174 16 90 199 37 45 133 201 18 184 203 116 62 99 29 112 196 136 58 69 77 31 28 114 147 39 163 103 178 107 153 197 95 13 129 100 124 26 61 101 51 74 11 110 135 172 194 84 64 160 155 23 76 190 149 15 44 47 183 22 181 2 21 105 65 140 195 52 68 120 126 66 46 109 164 8 168 139 151 108 173 143 192 138 41 80 12 24 118 55 152 180 9 182 59 88 79 191 54 49 3 50 14 87 57 10 48 81 145 106 123 186 89 187 177 86 56 32 70 73 176 175 142 189 130 162 179 71 92 > 43 1 -0.33 10 0.3 11 0.3 12 0.3 13 0.3 14 0.57 15 0.71 16 0.29 17 0.05 18 -0.15 19 0.23 2 -0.57 20 -0.15 21 0.13 22 -0.14 23 -0.14 24 -0.15 25 -0.15 26 0.05 27 0.41 28 -0.15 29 -0.01 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 0.14 34 0.16 4 -0.28 45 0.15 46 0.27 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.66 7 0.03 8 -0.57 9 -0.62 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 9 acceptor 3 7 8 21 cation 5 4 17 20 28 29 rings 5 7 8 18 19 21 rings 6 18 19 22 23 24 25 rings 6 5 6 10 11 12 13 rings 6 9 26 27 30 31 34 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009D63600000005 > 76.6272 > 55.931 > 10258705 36 18342742918497110790 10625338 86 8646765607987789655 11103572 155 18268429040672766439 11181472 205 10087643711363816712 11411753 3 18268126769412375817 11477941 20 16225760801573004381 11497681 19 18408040736395025548 117089 54 18263926712878097971 11756154 67 18337390552228097639 11963148 33 18262509299854289778 12013929 27 18334295349443677142 12082328 90 18338795598986519980 12645989 146 18336829792407083115 12895837 130 10737279161429370033 1361 4 18337388240918773930 13690498 29 18261103072396638101 13782708 43 18271801380642971297 14118638 360 16732976492737680392 14178184 131 18059850718774630567 14344974 204 18271526515621676871 15152005 1 18123748919007616775 15392192 29 17968106335171517745 15461852 350 18334019350750871188 15538507 19 18343023294025010105 1577012 14 17023178271626339072 15773216 30 18122065566283472204 16989713 51 18333724715846692509 18603816 31 17417519316515904743 18608769 82 18411699872405500583 19841028 212 18339361839296528578 2026 5 18409731716875982234 21298829 104 10015593817659015915 21774942 28 8502386541468975443 21781055 127 12607409940624688192 21867018 265 18335422374151708062 21927370 108 16630531704918379384 23569943 247 17832989344168165426 23729417 116 18259982647967275205 2835820 83 18339924948158633647 4149490 64 18342731902812454978 437795 150 18334850624364555807 44280117 145 18335703819138364732 44802255 64 13118002206566215009 45377200 153 18410293614287927906 4625314 4 18408602548134998061 54039377 194 18412546526239068919 54583773 228 18410579522530652828 58083652 198 16128360580388951248 5937810 71 11530753787671539479 636775 8 18343026571453756788 6691757 9 14908175370211693549 999808 66 18272366486543238469 > 661.04 35.53 4.26 1.01 37.18 2.27 -0.08 30.74 4.17 -9.51 1.25 -0.72 -0.17 0.38 > 1432.832 > 365.8 > 2 5 10 $$$$