60389337 -OEChem-03182423263D 44 47 0 0 0 0 0 0 0999 V2000 -2.6100 0.3609 1.8351 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -2.5587 -0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -3.5281 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 3.9977 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 2.7171 -0.3335 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.1509 -0.6129 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 0.3393 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 1.7263 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 -1.7915 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 -2.2577 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -0.4975 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -0.1173 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0929 -1.4156 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 -3.7069 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -4.3923 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 3.2691 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 3.1691 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 2.5488 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -0.0971 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 0.4194 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 1.1843 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 1.8662 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0240 -0.8585 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 0.1633 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9087 -1.0973 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6555 -0.5939 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 1.9344 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 1.8175 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.1560 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 0.5151 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.7675 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 -4.3855 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -3.3880 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -4.6731 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -5.2998 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 2.5293 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 4.1716 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 3.5269 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 2.6520 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 1.7911 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -1.2547 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 0.5517 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8060 -1.6844 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 -0.7899 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 20 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 60389337 > 1 > 1 7 111 30 113 76 110 32 102 100 2 56 114 89 73 98 51 69 24 50 97 86 101 25 16 106 80 103 126 107 81 38 66 53 121 40 42 12 125 33 119 23 47 96 105 26 46 45 8 54 94 14 44 59 28 22 39 31 6 116 84 34 48 13 79 123 91 99 93 29 122 61 82 4 20 64 131 43 65 85 57 115 36 120 88 49 109 15 52 21 104 19 90 11 83 75 10 74 18 78 117 27 72 17 3 77 55 129 71 67 127 68 87 112 58 92 9 60 128 130 41 35 95 37 124 62 63 118 108 70 5 > 35 1 -0.08 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.28 15 0.28 16 0.3 17 0.62 18 -0.14 19 0.04 2 -0.36 20 0.23 21 0.33 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.15 3 -0.36 30 0.15 31 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 -0.57 7 -0.14 8 0.44 9 0.08 > 5.8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 1 6 19 20 21 rings 6 19 20 23 24 25 26 rings 6 2 3 9 10 14 15 rings 6 7 9 10 11 12 13 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039977D900000001 > 74.2511 > 40.712 > 10074138 170 16831741507614356704 10319688 67 17985811865430113128 1100329 8 18339643455747839270 11014199 57 17834964070312759678 114674 6 18410857706607340200 11552529 35 17404577780493138010 12107183 9 18054804884121807209 12156800 1 17266911661468029426 12553582 1 18123207717812507314 13533116 47 18342741866682946273 1361 2 18192713569296694057 13911987 19 17973743641854832581 14117953 113 17840306615045290007 14251757 5 15891677143277794990 14844126 61 17037823543454593194 14848160 33 18410858728930674631 15110567 62 18410299146257947995 17134984 74 18124864914571272495 17138139 8 17341516802651727133 19026451 147 18341606001929971155 19930381 70 18408890615949142547 20028762 73 18272653437588083558 20511986 3 17632290212034480149 20645477 70 18334011730851316073 20775530 9 17974577888001889074 23559900 14 18262791861810458739 238 59 18335427901642801129 345986 75 17846222142132208033 3882209 13 17395543140334329035 44802255 64 15798828274991723686 4616759 239 16541831628247945234 46194498 28 17676211299021738941 463206 1 18410295787588767539 484989 97 18192164899835816386 5309563 4 18340206297567455513 59682541 52 18266155324437022805 6433294 58 18409452526642251907 6669772 16 18196927992754844928 9777508 108 17761775461298770770 > 511.35 10.83 5.15 1.29 14.97 1.72 0.03 2.43 -1.99 -7.89 1.38 1.17 -0.33 -0.4 > 1103.49 > 282.7 > 2 5 10 $$$$