101242746 -OEChem-12282204223D 56 59 0 1 0 0 0 0 0999 V2000 3.1012 0.5306 0.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 -1.3235 -0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 1.0222 -2.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -1.5566 -2.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3151 2.2569 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -1.2554 0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 3.1396 2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 2.6564 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 0.0333 -2.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -3.9116 2.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8704 1.2848 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9208 -0.9448 -1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 0.5019 -1.0088 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5088 -0.3306 -1.5259 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1999 1.6826 -0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5274 -0.6621 -0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1788 1.2258 0.8686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4089 -1.7059 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 2.3963 1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -1.2477 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 0.0166 -0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7560 -0.0058 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -1.6673 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -0.3513 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 0.3534 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.5974 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 -2.5746 1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -3.0347 1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7083 -0.4553 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3019 1.4718 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0681 -0.1457 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6616 1.7814 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5447 0.9727 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2758 2.4444 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 -0.1193 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 0.1925 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 2.4566 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 -1.3275 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 0.6051 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 0.7687 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 1.5632 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4587 -2.0375 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 0.9771 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -0.7607 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 3.0788 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 -2.9848 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -2.9161 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 -1.3352 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 2.1107 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 3.9151 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9602 2.6646 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -4.1226 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 -1.6683 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0911 2.3340 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8246 3.3546 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3591 2.5417 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 19 1 0 0 0 0 7 50 1 0 0 0 0 8 19 2 0 0 0 0 9 24 2 0 0 0 0 10 28 1 0 0 0 0 10 52 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 31 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 101242746 > 1 > 1 87 66 213 192 169 137 100 37 155 43 214 201 95 185 55 143 15 116 212 211 140 164 92 25 9 171 174 200 165 22 152 188 38 48 203 81 93 181 153 206 77 52 89 194 113 121 138 117 16 68 82 79 27 47 168 132 97 150 186 176 108 167 4 158 126 105 161 74 103 107 141 26 58 162 39 30 61 134 145 21 144 3 187 133 80 177 111 125 191 127 189 179 84 98 2 163 40 34 210 190 86 56 29 99 115 204 208 156 166 96 135 46 112 5 23 73 76 13 207 57 101 110 75 78 205 142 149 106 198 172 118 20 7 42 129 136 41 17 8 71 196 14 195 193 109 64 104 114 91 53 60 63 131 69 51 11 154 151 50 123 31 45 119 62 148 10 65 197 170 175 173 146 72 180 102 32 159 139 54 88 59 157 178 128 83 12 85 36 122 160 44 24 147 49 120 130 202 28 124 35 182 90 70 33 18 94 183 184 6 199 209 67 19 > 45 1 -0.56 10 -0.53 11 -0.36 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.56 17 0.34 18 0.08 19 0.66 2 -0.36 20 0.09 21 0.42 22 0.06 23 0.08 24 0.42 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 4 -0.68 41 0.4 42 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.5 51 0.15 52 0.45 53 0.45 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 6.8 > 20 1 1 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 19 anion 6 1 13 14 15 16 17 rings 6 18 20 23 26 27 28 rings 6 25 29 30 31 32 33 rings 6 6 20 21 22 23 24 rings > 34 > 5 > 1 > 0 > 0 > 0 > 1 > 18 > 0608D77A00000001 > 112.5696 > 101.683 > 10 15 16298396768227144055 10165383 225 18113342994689635686 10673678 19 17203326749320026676 11070050 100 18114455699961118554 11331351 85 17328289256515725003 11456790 92 18334854970760312968 12047536 79 15213563573142024598 12107698 1 17917433081782646580 12166972 35 15554455093587889376 12236239 1 18263927640949184279 12522641 24 18264203625765889259 13533116 47 18115588120113846763 14461889 52 17458358429303253643 14565420 104 18187081737004649226 14681490 219 18059857250966349785 14739800 52 18339631257782334369 15183329 4 16988851557472588417 16994733 274 18131062762268087345 1813 80 10879996873609062947 18335252 114 17846778468834686301 18681886 176 17632852036515922959 19301679 30 9223230750217644907 1979834 28 17241049812258555223 20511986 3 18335409142222742983 20554085 129 18114176449603354619 21033648 29 18260833760244563720 21049683 118 18188757453219179298 21475661 188 18341327898571029984 21641784 216 14979970163505708363 221357 26 18060425686035710116 22149856 69 17314248665945152057 22224240 67 17894635855137251143 23516275 100 18127395959573327793 24771293 8 18259986010952106109 24893992 56 18408042914254271995 2838139 119 18130783486119596200 34797466 226 17775569741244891703 3918712 181 18260828223869156900 42767 28 18131635569319328353 437795 51 18411991273547550491 513532 50 17989197149671845658 53794403 172 18192995039404515860 5385378 56 17895475830354865339 57527585 21 17402886117365992260 5758199 1 18187369818273933703 7288768 16 18122044658191784336 9658208 31 18260839232218242402 9937071 3 8862644813195114493 9961470 85 18046632483895039333 > 629.27 18.89 3.42 1.99 24.79 1.06 0.16 -16.29 -4.02 -2.67 3.21 -2.32 0.55 0.32 > 1376.658 > 336.6 > 2 5 10 $$$$