60584325 -OEChem-05042406293D 58 60 0 0 0 0 0 0 0999 V2000 -1.6958 1.2909 -1.9452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 -1.8744 1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 2.1914 -0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 -0.0926 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 -0.3693 -0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 -2.7422 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -4.0363 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -3.3321 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 -4.7258 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -1.4799 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 -0.0708 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 0.3762 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 0.9910 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 -0.0116 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 2.3346 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 0.6343 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 0.9204 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 3.3214 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7726 1.6211 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6609 2.9646 1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 0.6555 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 1.5555 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -0.4957 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 -0.7468 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 1.3045 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 0.1533 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 -2.7415 1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 3.2445 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 -0.8405 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -2.6733 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -4.4250 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -4.0028 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4885 -3.1189 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 -3.1375 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -5.4689 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 -5.1590 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 -1.5171 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 -1.3298 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 -0.9668 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 0.2688 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 -1.0575 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 2.6306 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3180 -0.4081 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 1.9550 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 4.3675 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2950 1.3432 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0954 3.7330 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 2.4552 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7618 -1.1620 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 -3.5890 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -3.1536 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 -2.2567 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6051 3.8608 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 2.8387 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 3.8717 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 -0.9541 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0177 -0.3125 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 -1.8356 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 60584325 > 1 > 1 19 83 30 28 33 8 40 29 38 36 42 56 69 52 80 18 98 96 34 59 72 22 86 3 25 45 53 50 47 39 63 21 51 16 74 73 77 60 82 17 84 41 58 27 26 10 14 89 70 92 49 68 67 61 93 9 20 32 37 57 66 55 4 81 88 90 7 76 46 91 75 62 95 94 54 13 87 35 2 11 78 71 79 6 23 12 43 65 15 5 44 31 85 48 97 24 64 > 34 1 -0.57 10 0.3 11 0.44 12 0.62 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.03 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 > 10.8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 6 7 8 9 rings 6 13 15 16 18 19 20 rings 6 21 22 23 24 25 26 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039C718500000001 > 117.3366 > 35.532 > 11552529 35 18267015249134174031 12107183 9 18265043640017874330 12422481 6 17825388484155412075 12633257 1 18336537227260760159 12788726 201 17845936199877871792 12988421 55 18128831755082458145 13631057 29 18048873292928877694 14790565 3 18266176132831001437 15021287 119 17530967990171936469 15238133 3 17988922232619832312 15250474 111 18262221314060442978 15361156 5 17894640266290106478 15537594 2 17821726109491662986 16110190 28 18333453122893026844 19246450 95 17759781672928825664 21033648 29 18199208212847240549 21120745 212 18194963174577925867 21703447 108 17767391749545256161 21814621 53 17846493756233265578 23522609 53 18042145253046903892 23559900 14 18050271863566869389 2838139 119 16486688061596557697 3178227 256 18040996208109337776 4073 2 18338799017959127310 5104073 3 18262790882853314856 7226269 152 17846496976920725889 > 568.35 17.11 4.99 1.41 13.97 4.48 -0.31 -10.83 -4.54 -6.04 -0.32 -0.94 -0.07 -3.45 > 1195.61 > 321.6 > 2 5 10 $$$$