60152157 -OEChem-05102418483D 72 76 0 0 0 0 0 0 0999 V2000 6.8453 -1.4488 -0.8370 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 2.1207 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -0.8213 1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 4.2983 1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 -1.0479 2.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 -3.7886 -0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 -3.2949 1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 0.5091 0.4925 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 -1.4441 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 2.2700 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 2.5361 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 -0.7066 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 0.7890 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 0.5076 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 -1.4811 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 -0.6775 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 1.8574 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -0.7680 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8092 -0.0330 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0899 0.9094 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 3.6273 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0152 1.5628 -2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 3.3614 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 -2.8333 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3481 0.2513 -2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -1.8083 -1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3822 -0.4259 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 4.0400 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -1.3051 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -2.6879 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -2.4361 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 -2.8703 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 -3.5464 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1083 0.2250 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6945 2.1533 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6834 1.4639 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 2.4170 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 5.4022 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2131 0.1295 2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -3.9718 -2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -3.0342 2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 0.6629 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 0.0582 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 1.2197 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 0.6548 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 1.0277 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 0.3115 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3666 2.1582 -3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 3.6933 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9220 -0.1816 -3.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2404 -3.4225 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -1.9521 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9906 0.4566 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 4.8775 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -3.4310 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 -4.6287 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6576 -0.5143 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 2.9051 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6881 1.6839 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4510 3.3751 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 6.2004 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 5.0843 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 5.8170 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4437 0.1793 3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1712 0.0782 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6480 1.0357 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -4.8942 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -3.1627 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 -4.1174 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -3.0785 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -2.0551 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 -3.8026 3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 21 1 0 0 0 0 4 38 1 0 0 0 0 5 29 1 0 0 0 0 5 39 1 0 0 0 0 6 30 1 0 0 0 0 6 40 1 0 0 0 0 7 31 1 0 0 0 0 7 41 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 9 24 1 0 0 0 0 10 17 2 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 2 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 32 2 0 0 0 0 16 25 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 34 2 0 0 0 0 20 35 2 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 49 1 0 0 0 0 24 33 2 0 0 0 0 24 51 1 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 35 37 1 0 0 0 0 35 58 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > 60152157 > 1.2 > 22 79 31 67 33 3 13 62 7 56 20 76 6 66 80 68 47 46 11 55 18 26 27 29 51 71 1 45 34 38 69 2 77 54 41 19 59 64 8 48 32 44 58 40 37 63 9 74 17 73 39 53 61 78 15 50 35 25 43 57 52 75 12 42 24 49 60 65 70 14 72 30 28 16 36 10 23 21 4 5 > 56 1 -0.08 10 0.03 11 0.08 12 0.33 13 0.28 14 0.28 15 0.08 16 0.03 17 -0.15 18 -0.15 19 0.04 2 -0.36 20 0.23 21 0.08 22 -0.18 23 -0.15 24 -0.15 25 -0.18 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.08 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.36 40 0.28 41 0.28 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 7 -0.36 8 -0.57 9 0.05 > 12 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 8 12 19 20 rings 6 10 11 17 21 23 28 rings 6 16 26 27 29 30 31 rings 6 19 20 34 35 36 37 rings 6 9 15 18 24 32 33 rings > 41 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0395D95D00000016 > 172.4678 > 60.989 > 10454371 7 18410291402643209004 10462674 296 17625244691252033582 10669705 176 18335139779143471086 11200772 71 18409720742843637854 11621639 254 18194686093505473988 12821665 9 18409163294864758764 14856354 85 15410621431701745950 15064986 266 18337957775277949775 15274700 242 17604141515687400755 15276724 80 18410296869641029395 15289351 153 18410286988344899242 15361156 5 18411412934273022615 19246450 95 8286209357462716820 20766409 102 18189347934235123396 21895439 516 17988371352326373254 335507 130 18335146414425123852 4073 2 18335138644470296872 437795 83 18410575093907420612 4616759 239 17894623803327293138 469060 322 15430618147335319539 50677037 204 18187926110590716380 5265222 85 18263637373800392381 6036956 94 18194955237225012821 70634741 139 18260546718948337997 > 807.41 25.38 6.16 2.1 67.28 3.17 -0.18 8.81 -5.92 -7.79 1.38 -4.83 -0.41 -0.08 > 1748.03 > 445.6 > 2 5 10 $$$$