60428105 -OEChem-04192412133D 53 54 0 1 0 0 0 0 0999 V2000 4.2231 -0.9504 -1.8312 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 1.0522 -1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 1.9738 0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -2.7184 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1776 -0.6514 0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 1.0338 0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 1.3355 -0.2083 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0218 0.5951 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 0.4826 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 0.2205 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 0.9138 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 2.6912 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 0.1806 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 0.8789 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -0.8751 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 0.2900 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -1.1426 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 1.2244 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 0.9451 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0721 -1.4219 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 -0.3780 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -1.9013 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.7363 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4941 -1.8319 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 3.2960 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -3.7253 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -0.7811 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 1.4329 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 -0.3498 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 1.3934 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 -0.2985 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 1.4118 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 2.7821 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 2.9372 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 3.4769 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 -0.0072 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 0.7376 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 1.7656 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 1.1114 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.9112 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 2.2317 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 -2.7542 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 -0.6848 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1767 -2.6314 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 3.4996 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 3.4999 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 3.9867 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 -3.6873 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 -3.6880 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 -4.6937 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 -0.9978 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0223 0.1510 2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6873 -1.6063 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 60428105 > 1.2 > 2 139 11 219 183 64 55 165 215 135 132 117 78 221 229 156 177 179 144 213 1 86 159 111 29 5 143 189 114 162 7 63 220 32 196 207 49 218 84 24 175 6 97 230 19 91 82 104 26 72 152 74 122 13 22 155 140 45 76 172 69 47 42 34 70 35 20 232 200 8 147 12 44 157 124 96 75 54 187 101 178 105 46 95 4 81 214 27 126 116 206 57 28 92 134 188 182 160 100 110 14 38 149 180 222 223 130 109 48 98 118 195 217 153 127 226 89 85 120 77 212 170 68 205 231 15 154 158 106 62 25 53 197 9 115 52 169 225 17 67 65 59 51 138 61 10 145 58 129 211 176 190 198 210 174 88 41 73 30 148 173 125 137 216 128 108 23 201 99 94 87 163 208 112 151 202 18 36 56 133 168 171 199 119 102 209 224 37 136 191 161 203 31 50 227 103 181 3 146 192 142 16 80 107 193 39 150 166 40 90 79 204 121 167 194 71 123 184 66 60 113 43 131 186 33 164 21 228 185 83 141 93 > 32 1 -0.19 10 -0.14 11 0.57 13 -0.14 14 0.3 15 0.19 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.28 3 -0.36 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.66 7 0.44 8 0.06 9 0.14 > 9 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 10 15 16 22 23 24 rings 6 13 17 18 19 20 21 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 039A0F4900000002 > 102.5024 > 30.457 > 10319926 262 18341899571476162725 10864689 126 18055362340416703974 10928967 22 17313649521379421610 11387372 6 17894636989431280171 11405975 8 18413105074009540172 11545043 162 18412821391514610945 11796584 16 18341891862294832618 11991303 11 14926165446152210093 12107183 9 18337108951821869560 12422481 6 18341894086903717958 13073987 5 18338513153040939672 13668630 136 15647055975400303795 13782708 43 18187362133986733858 14211702 104 18042125538593185267 14251751 18 18411134762252815034 14341114 176 18411421743235154877 14420673 8 18410576141383887142 14528608 73 8790881900350327012 15142383 8 18200021842835590320 15183329 4 18410293614208455330 15348495 7 18272927258610695472 15419008 42 17914614956002265877 15537594 2 17313377886014192610 15799311 1 18336560386135694830 17844677 252 18410296921170048137 1813 80 17312823779530498004 18222031 100 15791728620192958724 1979834 28 17417815020228916214 21315763 191 18333730204540239102 21792938 703 16515980271236081080 2303208 19 17603301557306919212 23522609 53 17532963548147906628 23569943 247 17097198442712088850 2748736 6 13542455480249636890 312425 54 18342739658283896219 351380 3 17313099748184840048 3663271 9 18340201990148118928 4073 2 18188492501213289986 4144715 1 18341614845040910704 4169191 19 14907315590794207440 465052 167 18335419046322323230 5104073 3 18201156662650515672 5364581 5 17986098823945527552 543368 44 11600005462094031135 559249 180 18187081729073921893 6009941 240 18201432528721905448 9896288 288 18261399898023743369 9995097 60 18202282459515202844 > 519.92 19.32 3.03 1.49 4.28 0.73 -0.25 5.35 -7.29 -3.01 0.07 0.64 0.11 0.1 > 1087.143 > 298.4 > 2 5 10 $$$$