3238756 -OEChem-05012417413D 59 62 0 0 0 0 0 0 0999 V2000 -5.4013 0.3689 0.7952 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 1.1561 0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 -3.3687 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 0.0725 2.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 1.4831 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 3.4272 -1.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 -2.2260 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5175 -0.4304 0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 1.4960 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 -1.0474 -0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 -0.1215 -0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 2.0483 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 0.0421 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 1.3312 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -0.6841 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9006 -0.9495 -1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0955 -2.3122 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 0.5799 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 2.3553 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 1.5053 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 1.9313 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 2.1773 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -2.1831 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4809 -3.4887 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 0.8934 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 1.3466 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -0.0185 1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 0.1258 2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 -0.8900 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 2.9788 -1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2041 -3.0847 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 -4.5144 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 3.1246 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 1.9034 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -0.3260 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 -0.1564 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 1.5489 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 1.6809 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -0.5525 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -1.7559 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -0.0535 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 -0.9205 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 -2.3165 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5983 -2.4119 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 -2.2314 -2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 -2.1613 -3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1377 -4.4252 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5680 -3.5574 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 1.8128 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -0.6157 2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -0.3362 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 2.7258 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 2.8065 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 4.0468 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -2.7927 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 -2.9950 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2747 -4.8150 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 -4.6160 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5262 -5.1992 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 6 19 2 0 0 0 0 7 29 1 0 0 0 0 7 31 1 0 0 0 0 8 29 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 23 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 22 30 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 3238756 > 1 > 1 44 25 40 32 16 30 24 49 50 45 5 37 17 15 10 27 34 39 20 22 42 48 43 38 46 26 8 18 14 29 35 28 19 33 13 3 47 11 9 23 36 31 6 4 2 12 41 7 21 > 33 1 1.45 10 -0.85 11 -0.66 12 0.3 13 0.3 14 0.3 15 0.3 16 0.36 17 0.36 18 -0.01 19 0.71 2 -0.28 21 0.05 22 -0.18 23 0.28 24 0.28 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 0.78 3 -0.56 30 0.18 31 0.28 4 -0.65 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.57 7 -0.43 8 -0.57 9 -0.66 > 9.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 2 20 21 22 25 rings 6 18 20 25 26 27 28 rings 6 3 10 16 17 23 24 rings 6 9 11 12 13 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00316B6400000001 > 52.4787 > 50.872 > 10 15 13686292453387202112 10571361 74 18199744907027856646 10622 236 18055904631592976247 11331351 85 18335709334145716405 11578080 2 14635411755793142203 11621639 183 15194745401710416618 117089 54 17614566269505938619 11796584 16 17917722322461083733 11963148 33 18337387146393476230 12422481 6 17346606287120529023 12596602 18 17274547636531727744 12645989 146 18336831880051826382 12655364 74 13479705161788713567 12717326 150 18053653690767689894 1361 4 18411136931643952694 13782708 43 18410291398385008904 15183329 4 17603578655827792289 15320294 125 17775004630859832079 15361156 5 18113631091921023565 17913733 40 12894811245584250605 19958102 18 18261387909689124023 20028762 73 18273216404890179006 20691028 202 9583219644923808570 21130935 74 18411705395770620424 21585483 132 18338782494640853642 23522609 53 18122379901759539400 23559900 14 17531537601841660068 23569943 247 18263084331750915595 25025965 108 18045487627052351730 2748736 6 9295283920428682758 2838139 119 11314312767084214054 3504750 166 18271527477039852585 397830 11 16916776448615757978 4015057 19 18043536225281593665 4173938 188 18272925052211010650 439807 62 18200032984054628735 5104073 3 17274547649717115457 531348 171 18410294688530619009 5326457 24 18198062675996129173 5718773 13 18336543833658790170 6201460 15 18128525162357188654 7970288 3 18410571769486799438 9555976 147 17703806803138015769 96874 4 18201150044249032447 9980921 52 18271225188915623606 > 606.37 20.34 4.45 1.65 20.17 3.79 0.09 21.39 0.13 3.42 1.57 -3.12 0.17 -2.79 > 1276.761 > 344.2 > 2 5 10 $$$$