56496752 -OEChem-04242420113D 55 58 0 1 0 0 0 0 0999 V2000 4.7744 0.5014 -0.3008 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 0.4587 0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 0.5440 0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 0.8012 -1.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 1.4725 0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 -1.7232 0.1481 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.4906 2.2187 0.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -3.0876 0.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 2.6509 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 2.3029 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 2.7990 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 1.1637 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 1.6363 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.6348 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0951 -0.3946 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7658 -1.9025 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3948 -0.4989 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 0.3716 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 1.5835 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -1.0941 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 0.2116 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 -2.8021 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 1.7320 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 2.3383 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 -1.6216 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 -2.9877 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -1.8601 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -2.8813 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -3.5675 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 3.6177 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 2.0485 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 3.1955 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 3.7277 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 2.8984 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 1.0753 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 0.2163 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 0.7168 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 1.8636 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 -2.3376 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3968 -2.5759 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0710 -0.3043 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9272 -0.3737 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 3.2160 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 -0.4125 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 -3.7361 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 -2.6357 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 2.3136 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 3.4054 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -2.0973 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 -3.1953 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -3.8290 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -1.0670 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 -1.5104 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 -3.3120 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -4.5535 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 27 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 56496752 > 1 > 1 129 63 73 66 107 84 26 156 133 64 104 74 121 30 92 88 95 142 153 32 94 135 139 13 112 80 46 111 70 76 86 61 77 57 125 7 85 108 117 79 118 62 106 119 78 113 158 27 144 33 116 87 23 36 128 10 126 98 160 89 5 130 42 97 145 47 102 136 71 101 90 41 143 82 69 8 17 114 93 81 48 147 65 53 161 100 91 52 105 159 109 83 34 6 50 148 58 103 56 162 9 45 165 99 140 51 12 44 15 43 67 164 55 127 2 131 132 134 38 3 14 157 115 155 24 122 20 124 150 35 49 141 75 151 154 31 39 149 72 137 68 96 138 22 4 21 120 152 29 25 60 54 19 18 59 163 110 16 146 123 37 40 28 11 > 34 1 1.45 12 0.36 13 0.36 14 0.57 15 0.1 16 0.37 17 0.14 18 -0.14 19 0.12 2 -0.57 20 -0.01 21 -0.15 22 0.37 23 -0.15 24 -0.15 25 -0.15 27 0.16 28 -0.15 29 0.16 3 -0.65 4 -0.65 43 0.37 44 0.15 47 0.15 48 0.15 5 -0.85 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.84 7 -0.55 8 -0.62 9 0.06 > 7.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 5 6 15 16 17 18 rings 6 15 18 19 21 23 24 rings 6 5 9 10 11 12 13 rings 6 8 20 25 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035E127000000001 > 75.3431 > 50.856 > 10074138 170 16112857779975482841 11135609 12 18115322179996656425 11135609 99 18339072676365144550 11186622 123 18334851744960882995 11796584 16 18271247093079845668 12596602 18 15554441954993046907 13150687 139 18118143557495017316 13402501 40 18411981381620993987 13583140 156 18059568126731674557 13617811 41 17676483961215915149 14068700 675 17899405395399011466 14251740 57 17917151589815893502 14251757 17 18409168805291988515 14347332 77 18341607114953982181 14790565 3 17547858447807637969 14849402 71 11311761892119375274 14910302 57 18261381222783708205 15003188 105 18263079929762981050 15183329 4 18412546492549600717 15250474 111 18409451401170520173 15799311 1 18339660996125497721 16112460 7 18270412585840552227 17857418 61 18412260644974078549 17909252 39 18342457062346738129 19301679 30 17974016338999656035 19958102 18 18188196634001851613 20567600 247 18343295981445391613 21315759 227 18334575780094676263 21703447 108 17774995829981751761 23559900 14 18337668715347290033 23572383 38 18340764840911045366 25222932 49 18131345336835508748 25223398 141 14924522960274684064 3004659 81 18261955129319663266 338550 245 18337670935428332790 404807 78 18044386147600994426 4073 2 18411981394648652345 437795 51 17560234860323039152 439807 62 18334013874224340235 444735 86 18338785827740658167 460360 51 18338536157112227905 46194498 28 17967533514365807788 463206 1 18199748226963183727 508706 21 18261112993528225643 59755656 215 18409725196782485801 6433294 58 18412545426701521918 6823239 73 18340757182973632291 9709674 26 18337105774231281649 > 563.12 14.48 4.37 1.36 9.27 2.35 0.13 4.81 -2.86 -1.08 0.39 -1.08 0.21 1.38 > 1194.202 > 315.3 > 2 5 10 $$$$