442431 -OEChem-04192407443D 73 77 0 1 0 0 0 0 0999 V2000 -3.0111 -0.9163 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 1.8658 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 2.9139 -1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2513 0.6865 0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -2.8788 0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8777 -0.9504 2.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 -3.4183 2.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 5.2061 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 4.0585 1.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 2.2016 -0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -1.1543 0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -2.5832 -3.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -1.5384 -3.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 1.0490 2.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 -0.2027 -0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0261 0.0491 0.9834 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3287 -1.2650 1.7038 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0620 -2.1014 1.8845 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7649 3.8869 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5970 3.0988 -0.6231 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4038 3.2250 0.6079 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3055 2.9740 -0.7234 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2770 -2.2113 0.5773 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7908 1.1020 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 2.2220 -1.6838 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0167 2.0768 -3.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -2.5427 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 -2.0058 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -1.6726 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 -2.7375 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -1.8485 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -1.3440 -0.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4767 -0.7518 -1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -2.3872 -2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -1.4151 -2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 -0.7041 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -1.2643 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 0.4447 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 -0.6751 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 1.0340 2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7877 0.4741 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 -0.7846 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 0.7170 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 -1.8419 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 -1.6700 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 3.9819 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 3.6844 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 2.2781 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 3.9297 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 -2.8178 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 1.6734 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 0.8596 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 1.2097 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 3.0581 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 1.4902 -3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 1.5809 -3.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7313 0.0996 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6723 -0.4098 2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -3.9275 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 5.1355 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 3.6153 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 2.2116 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 -1.8568 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 -3.1651 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -2.4272 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9283 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 0.3249 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 -2.1583 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.9070 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 -2.9607 -3.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0181 -1.1154 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 1.9306 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 1.8331 3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 57 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 17 1 0 0 0 0 6 58 1 0 0 0 0 7 18 1 0 0 0 0 7 59 1 0 0 0 0 8 19 1 0 0 0 0 8 60 1 0 0 0 0 9 21 1 0 0 0 0 9 61 1 0 0 0 0 10 22 1 0 0 0 0 10 62 1 0 0 0 0 11 29 1 0 0 0 0 11 32 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 35 2 0 0 0 0 14 41 1 0 0 0 0 14 73 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 30 34 1 0 0 0 0 30 64 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 32 65 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 M END > 442431 > 1.4 > 1 117 247 83 47 124 294 405 7 535 86 390 155 11 176 506 99 394 343 348 213 440 74 24 518 252 132 61 179 301 380 71 118 488 9 479 493 218 123 519 171 448 31 15 480 434 49 198 170 412 46 291 107 43 259 507 421 163 473 533 12 167 347 34 108 168 223 6 52 424 115 14 219 41 530 88 95 526 128 51 442 418 315 211 102 121 241 62 264 265 135 27 256 42 360 110 101 482 376 328 70 464 502 254 53 56 16 499 521 317 75 26 319 8 166 438 289 469 214 202 25 100 59 174 66 63 64 299 162 208 98 4 190 89 381 261 429 80 60 318 2 147 77 349 196 327 427 212 67 13 3 453 191 21 148 112 396 138 339 193 23 194 5 531 96 20 90 44 513 105 393 136 183 133 17 404 33 375 10 313 158 30 29 336 58 257 22 455 165 361 76 45 408 173 57 308 142 32 68 > 54 1 -0.56 10 -0.68 11 -0.36 12 -0.53 13 -0.57 14 -0.53 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.56 24 0.28 25 0.28 27 0.08 28 -0.15 29 0.08 3 -0.56 30 -0.15 31 0.09 32 0.42 33 0.06 34 0.08 35 0.42 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 0.08 5 -0.36 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.68 70 0.45 71 0.15 72 0.15 73 0.45 8 -0.68 9 -0.68 > 9 > 25 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 15 16 17 18 23 rings 6 11 29 31 32 33 35 rings 6 27 28 29 30 31 34 rings 6 3 19 20 21 22 25 rings 6 36 37 38 39 40 41 rings > 41 > 11 > 0 > 0 > 0 > 0 > 1 > 18 > 0006C03F00000001 > 128.7639 > 127.041 > 10006869 2 18194947570254682498 10256941 240 17029356277603337372 10675989 125 16894530781286802405 10838868 49 18116128044214734370 11456790 92 17749686159928201323 12128747 34 18192149296626247242 12166972 35 16081094808956741554 12422481 6 18341891956604602920 13402501 40 18342731892982908017 14725015 67 18261109712579016923 14930077 153 12318870631200461850 15297060 5 17763218789110810567 15324884 4 17985861214193069135 15968369 153 18272652350407274628 161222 619 17989201551739413484 17980427 23 17987799768444441159 18393751 57 18202284714658564663 19309040 13 15051468118799327630 19315092 285 16515973677955216603 20764821 26 18117303482743522511 21033648 29 18059309715735007787 21133410 32 17115009414101250590 244849 19 17915186707008639638 24771293 8 18272091570472251129 24893992 56 17603871131366092259 25019877 29 17203049698550405079 25223398 141 18122926247716639046 392239 28 18413101745425716404 4366758 6 16952792975403729239 469060 322 16153980245694349310 50009960 94 17827079808065539203 9961470 85 17610900085072561789 > 761.59 14.16 5.2 3 16.12 5.38 -1.45 -2.59 14.79 -4.88 -0.46 0.97 -1.15 3.69 > 1649.242 > 411.1 > 2 5 10 $$$$