71130358 -OEChem-04252400153D 54 57 0 1 0 0 0 0 0999 V2000 -1.6773 -4.3670 1.0311 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 -1.2268 -1.3526 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 -0.7369 0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.0458 -0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 0.1252 -1.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 4.6117 0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 1.9007 0.2722 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 -0.9139 -0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4738 2.3246 0.8153 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3097 0.3434 -0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5627 3.4408 0.7679 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8154 -1.1492 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 2.7353 1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 1.5942 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 3.1172 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 -2.4424 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 1.5738 1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -2.5023 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 0.9785 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -1.6664 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 1.2348 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -3.4227 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 0.1332 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -1.7238 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 0.6853 -1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 -3.4873 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -0.4248 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 -2.6355 2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -0.1457 -2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 -1.7749 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 1.4180 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 0.5137 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 3.6613 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -0.3441 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -1.2072 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 3.0238 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 3.5938 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 1.5120 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 2.4308 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 3.9667 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 3.0431 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -3.3033 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -2.5042 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 1.9273 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 0.7948 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.1212 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -0.6361 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 5.3318 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -4.0908 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 -0.0910 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -1.0634 2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 0.8950 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -2.6824 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 -0.5774 -3.1528 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 > 71130358 > 1.2 > 1 5 43 156 22 107 50 185 116 23 55 48 53 94 56 63 24 71 121 68 129 170 32 93 81 144 6 99 9 72 30 54 39 100 169 17 157 86 161 145 42 11 167 165 85 26 104 97 36 35 118 149 143 138 14 52 171 88 132 34 65 60 8 188 134 125 147 152 89 95 96 37 128 115 7 20 25 103 21 137 117 78 146 102 148 13 141 4 16 122 61 84 166 187 110 112 136 19 126 106 154 67 130 77 183 174 124 139 40 66 91 127 10 178 83 120 46 151 177 150 158 98 62 172 41 135 76 38 2 29 133 155 59 153 184 90 159 57 113 12 181 87 176 175 45 3 73 162 18 105 168 179 186 109 80 49 44 180 58 79 182 173 131 119 74 27 108 142 164 140 123 15 160 69 33 101 28 64 92 82 75 47 31 111 51 70 114 163 > 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 > 2 > 2 > 0 > 0 > 0 > 1 > 1 > 043D5CF600000001 > 69.1907 > 60.96 > 10119406 146 18121518869224375118 108634 29 18410017671534789462 11014199 57 17690267219422320643 11135609 187 18268143343648680397 11578080 2 17128441327930348418 12156800 1 16115089719970348672 12293681 4 18411423899751673934 12422481 6 17612897180620639075 12539773 59 17631465461969411905 12553582 1 18341885260613860309 12596599 1 17843973545751863848 128993 33 17553199909279948435 13122387 1 18194689172168459888 13149001 5 18265049317684453768 13402501 40 18264208191379116367 14787075 74 18410291440844091311 150020 26 15812296437032237371 15664445 248 18197755770523677777 17492 54 18260263070564869758 19026451 147 18196346187921485023 19319366 153 16386528925916097282 20764821 26 18123759917657965432 20775438 99 17553170587380522399 238 59 18261663839889176001 35225 105 17967809487679030058 437795 51 18336265764907805663 463206 1 18340207487511189141 6287921 2 17986398793098711694 > 553.8 7.4 5.35 1.92 0.51 0.14 -0.04 0.24 -3.76 0.18 2.06 -1.09 -0.74 -0.73 > 1193.586 > 304.8 > 2 5 10 $$$$