68297621 -OEChem-04252410143D 82 86 0 0 0 0 0 0 0999 V2000 -1.1298 -4.4282 -1.4068 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7799 0.9689 -2.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 4.2367 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 0.5997 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 3.9875 2.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 1.0955 -2.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1017 -0.1014 1.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4199 0.1126 -1.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -4.0377 0.8361 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5081 3.2494 -3.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 3.7399 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0074 1.8206 -3.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 3.7583 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 -0.1379 -1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 3.7506 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 -2.3993 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -0.3198 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 -1.0868 -2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 -1.4506 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 3.3780 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 2.8817 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -2.2174 -2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 3.6270 2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 -3.5689 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 2.7581 2.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 3.1309 3.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 -5.5433 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 -5.1703 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 2.4936 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 1.2600 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 1.6670 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -6.6670 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 -5.9515 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 0.7655 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 1.3693 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 0.9839 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 0.3801 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 0.4891 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 -7.4228 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 -7.0715 2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 0.3387 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 3.8296 4.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 2.3279 -3.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8596 -0.1804 2.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.2452 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5684 3.2954 -3.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 3.9106 -3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 4.7539 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 3.1308 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 1.5078 -4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 1.7386 -3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 4.4180 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 2.7394 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 -0.9640 -3.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2711 -1.6324 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 3.4940 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 -2.9296 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 2.3983 3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 3.0120 4.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 2.9347 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 1.2206 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 0.7036 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 1.7288 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 -6.9473 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 -5.6860 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -8.2965 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 -7.6713 3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 1.1713 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 0.3272 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -0.5709 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 4.1630 4.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 4.4694 4.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 2.7779 4.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 3.1569 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8668 2.5116 -3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 2.2592 -4.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6963 0.8100 3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 -0.8798 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 -0.5845 3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5140 -1.3900 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7665 -1.4739 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -1.9233 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 4 41 1 0 0 0 0 5 23 1 0 0 0 0 5 42 1 0 0 0 0 6 36 1 0 0 0 0 6 43 1 0 0 0 0 7 37 1 0 0 0 0 7 44 1 0 0 0 0 8 38 1 0 0 0 0 8 45 1 0 0 0 0 9 24 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 13 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 18 22 2 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 33 2 0 0 0 0 29 31 2 3 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 61 1 0 0 0 0 32 39 1 0 0 0 0 32 64 1 0 0 0 0 33 40 1 0 0 0 0 33 65 1 0 0 0 0 34 37 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 68297621 > 1.4 > 23 48 18 19 42 65 10 55 2 5 58 52 43 12 1 17 44 7 63 56 4 14 50 32 15 69 9 45 67 70 51 24 54 60 61 37 22 38 62 41 34 3 30 64 21 26 27 46 25 47 28 16 8 57 66 40 53 59 6 20 35 29 13 11 31 33 39 49 36 68 > 57 1 -0.08 12 0.28 13 0.28 14 0.08 15 0.08 16 0.05 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.03 22 -0.15 23 0.08 24 0.33 25 -0.15 26 -0.15 27 0.04 28 0.23 29 -0.18 3 -0.36 30 0.03 31 -0.18 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.08 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 42 0.28 43 0.28 44 0.28 45 0.28 5 -0.36 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.36 8 -0.36 9 -0.57 > 15 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 9 24 27 28 rings 6 14 16 17 18 19 22 rings 6 15 20 21 23 25 26 rings 6 27 28 32 33 39 40 rings 6 30 34 35 36 37 38 rings > 45 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0412239500000017 > 188.3497 > 66.07 > 10462674 369 17759523661674782158 14017580 100 17609813836256402143 14040222 220 18261669354632440078 15351339 4 18127386996344332253 17627616 140 17980750555086280117 19311894 1 18268149949350378738 19611394 137 17845919824206958328 23428019 142 18338504287938277773 4394409 98 18263903489224569536 4435113 14 17915161641194481856 49967989 163 18337961190346773046 > 883.86 15.5 11.61 4.09 38.65 25.52 -0.43 -7.23 8.55 -13.59 -7.45 -1.49 -4.13 -0.64 > 1896.548 > 492.2 > 2 5 10 $$$$