57903343 -OEChem-04192407033D 59 59 0 1 0 0 0 0 0999 V2000 -5.0048 0.0958 -2.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 0.0775 2.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -3.0944 -1.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 3.4776 -1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 1.6101 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 0.7203 0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0003 -0.1464 -0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2915 -0.8046 -1.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1185 -1.1288 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 1.0439 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.0899 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.8932 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -1.1912 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.1835 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -1.2662 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 3.0387 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -2.3154 -0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5872 -1.7198 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 2.4358 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -2.7807 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 3.3073 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 -2.1868 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 -3.2424 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 2.6848 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 -2.6018 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 1.6509 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 0.5218 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 -1.7066 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 -2.1165 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1936 -1.0279 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 0.1293 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 1.5976 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 2.8399 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 1.3839 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -1.9237 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 1.2371 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 2.7004 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8251 -0.3491 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -0.5425 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 4.0139 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 3.2357 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -2.9944 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -1.0364 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 -1.1273 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 1.4485 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 2.2718 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 -3.4156 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8336 -3.4338 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -1.5119 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 -1.5732 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 3.4454 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 4.2863 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -3.5130 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 -3.8460 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 -3.9218 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6743 -1.9387 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.0161 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 -3.3727 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 3.0811 -2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 57903343 > 1.4 > 1 83 130 32 6 25 98 31 20 116 53 55 37 7 86 63 29 107 123 69 72 74 119 62 65 128 13 105 41 56 48 88 46 115 134 120 59 34 138 35 108 5 87 4 54 43 118 27 100 19 36 11 51 39 61 47 8 133 79 92 90 109 21 84 129 96 23 82 103 14 33 106 22 71 81 49 89 122 97 16 70 78 104 142 40 9 30 38 80 24 143 102 99 66 15 12 85 58 135 76 94 132 68 10 44 113 124 73 117 42 28 131 57 93 50 95 136 64 60 111 141 18 125 67 52 127 137 77 114 91 75 26 139 110 140 112 3 101 2 121 45 17 126 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 1 > 3 > 1 > 0 > 0 > 1 > 3 > 037388EF00000001 > 21.4367 > 66.031 > 10190108 129 17615699865761768131 10670039 82 18057046809911121502 11595378 159 17978771430041320754 12166972 35 18336251354416769558 12202916 173 15106866260982900632 13941206 138 17975421527332813740 14931854 50 18057902400891216284 18336668 15 18339632344419505552 20642791 178 18342461387774651585 20771845 171 18041836350318772197 21360443 120 18190185775138282140 469060 322 18046905983855102098 474144 1 18411705391781386716 5282940 2 18411709806949887616 > 485.14 12.26 4.99 2.01 1.38 2.2 -0.11 -5.78 1.68 9.69 -0.3 0.03 0.6 -4.28 > 944.725 > 293 > 2 5 10 $$$$