5537 -OEChem-05142406363D 57 60 0 0 0 0 0 0 0999 V2000 -0.5391 -4.7685 0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 1.5779 -0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 2.8415 0.6549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 -2.7023 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -2.8657 0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 -0.9092 0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 -3.3288 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -2.6114 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 -1.3114 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -1.1571 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -0.5210 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -3.5370 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -0.6997 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 -0.4423 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 -1.4823 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 0.8287 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 0.8997 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 1.5317 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -3.7202 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 0.4920 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 1.1312 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 1.2451 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 3.2779 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 2.5244 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 2.6383 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 0.3471 -2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1463 0.5842 2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 1.5580 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 3.8119 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 4.7675 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 -4.3791 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -3.3177 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -2.6958 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -3.0743 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 0.3773 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -0.9385 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 1.3583 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 -4.3434 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 -4.3784 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 -3.1526 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 3.0269 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 3.2296 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -0.1221 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 0.9835 -3.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 -0.4269 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 -0.1887 2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 0.1333 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 1.2993 3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4753 0.5332 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 2.0028 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0540 2.1486 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 4.8052 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 3.7395 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 3.6827 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 5.1285 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 5.1283 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 5.2106 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 15 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 5537 > 0.8 > 1 > 35 1 -0.57 10 -0.14 11 0.03 12 0.69 13 -0.14 14 -0.15 15 0.5 16 -0.15 17 0.08 18 0.08 19 0.3 2 -0.36 20 0.18 21 -0.14 22 -0.14 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.14 28 0.28 29 0.28 3 -0.36 30 0.14 35 0.15 36 0.15 37 0.15 4 -0.47 41 0.15 42 0.15 5 -0.42 6 -0.63 7 0.3 8 0.14 9 0.08 > 3.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 10 11 14 16 17 18 rings 6 20 21 22 23 24 25 rings 6 4 5 9 12 13 15 rings 6 4 7 8 9 10 11 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000015A100000001 > 115.4657 > 35.578 > 10439779 11 18339062831956925440 10670039 82 17831030383419205468 1100329 8 18194684753080434634 12107183 9 18189599568052998186 12156800 1 15174758148802360671 12173636 292 18410015407917985639 12788726 201 18117826909965599707 12925494 130 17832994841299529689 13140716 1 17832714847484720562 138480 1 17257370739522566299 14466204 15 18193267503976864626 14713325 29 18337677541246503890 14790565 3 18409452466992536900 15081414 286 17405152824599951331 15320467 1 18410576171380534476 19611394 137 16168345751695366274 19930381 70 18193272997477711497 20764821 26 18192708951827549484 21033648 144 18272092686546387612 21133410 90 15323024070324591009 21860390 5 17767682759022576774 21864079 5 18266457603349207969 22122407 14 17477781082901723841 23559900 14 18272096007258130078 283562 15 18337669844929438019 350125 39 18194970862115282874 3886686 26 18047998997029093954 469060 322 18121235413439111435 474 4 18195801865304146327 50150288 127 16556255377693125513 5081480 168 16984370909918457060 508706 21 18412542128493809616 6287921 2 18262534683073754660 6371009 1 18338501049859886500 9981440 41 18335693902190045689 > 584.83 9.57 6.13 1.35 8.46 1.59 0.04 -8.5 -0.12 -1.75 -0.17 -1.72 -0.46 0.83 > 1275.39 > 320.8 > 2 5 10 $$$$