57756972 -OEChem-04262405413D 54 57 0 1 0 0 0 0 0999 V2000 3.2318 -4.7908 -0.2485 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 -4.1603 -0.1316 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 0.5910 0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 0.9628 0.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 3.0221 0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 4.1635 -0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 3.0833 0.2065 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 1.4869 -0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4314 1.8618 -0.2945 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7609 2.9027 0.1158 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1810 3.2562 0.2671 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0278 1.1836 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 1.8341 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 3.2324 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 3.3631 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 -0.2173 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 0.4400 -1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -1.1869 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -0.6071 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -0.7354 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 -0.2941 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.5649 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -1.9239 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 -1.6487 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 -1.2755 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 -3.4756 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -2.9054 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -3.0175 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -2.5802 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 1.3740 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 1.5564 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 3.6249 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 3.5524 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 1.9146 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 1.2155 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5723 2.0691 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 2.5652 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 4.2623 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 2.5978 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 2.6824 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 4.3853 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 -0.5262 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -0.2152 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 0.2850 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 0.3476 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 3.7097 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 3.9354 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 5.0560 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -2.9362 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 -2.1911 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -1.3002 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -1.0314 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -3.7269 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -3.3438 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 57756972 > 1.2 > 1 18 21 11 157 151 117 80 83 97 3 50 53 36 111 40 124 167 84 6 33 96 24 58 43 93 67 82 138 129 71 65 19 153 102 44 110 159 61 22 55 15 64 26 105 72 94 134 113 7 49 54 120 106 56 51 88 62 107 122 163 121 126 103 8 112 148 158 39 60 92 35 89 45 28 52 131 142 104 12 14 169 147 135 166 140 109 156 146 116 127 20 13 17 144 81 57 164 160 48 152 76 9 69 128 100 29 141 46 42 119 34 125 86 114 143 133 75 115 5 70 25 161 162 79 16 108 154 30 101 99 10 98 85 149 38 47 73 37 145 139 165 87 31 132 66 137 155 90 91 41 150 63 130 27 2 123 23 118 74 59 95 77 168 32 136 68 78 4 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 03714D2C00000001 > 69.0317 > 60.962 > 10928967 22 18271260416015403823 114674 6 17981325908393789553 12156800 1 14531198771501004260 13122387 1 18410293626913846715 13402501 40 17831295369430325865 1361 2 17763745790557917547 14026016 164 17253425700398179946 14251757 5 17904776479039352382 144659 178 17763186834966201894 14659021 117 17978776927403403338 14725015 67 17835793106638762325 152267 14 18340767031550575246 15721738 15 18192121864590721303 17809404 112 18270095968660709953 17909252 39 18341619217749816298 17921350 177 18200882772961012334 19930381 70 18194399116132285875 20764821 26 18120100734344444712 20775438 99 17908379763648688109 20775530 9 18334861588698318764 21315759 227 18337098055558138764 22113638 7 17759799243497621392 23559900 14 18339066108293876251 238918 7 17982722280204159544 325973 47 18196089941319167319 3729539 64 18263917740717335869 3737641 26 18268166381583366976 4394409 98 17322647705682047725 445580 102 18338514248004106800 463206 1 18194407693144987808 5309563 4 18123753316530608389 66674814 147 16541269283335408663 86090 222 17836651090405458617 9709674 26 18411412878238085057 9795274 37 18409727348487469040 > 553.8 10.11 6.46 1.46 1.25 0.66 -0.15 5.35 -2.81 -0.5 1.01 0.01 0.06 0.94 > 1192.309 > 305.2 > 2 5 10 $$$$