445638 -OEChem-09032120363D 48 47 0 0 0 0 0 0 0999 V2000 -7.4634 1.7072 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 1.8811 -1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -2.0680 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -1.1238 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -2.2868 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 -0.8388 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -3.1755 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 0.1552 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 1.0534 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -0.1901 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7757 2.2911 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 -1.4413 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -3.4468 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.5417 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4297 0.4540 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -2.6740 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 4.7548 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3316 1.4067 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.6559 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -3.0348 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -1.5549 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -0.1753 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -2.7357 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 -1.3128 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 -1.7804 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 -0.4419 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -4.1457 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 -2.7654 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 1.0942 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -0.2366 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 0.8409 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 1.2735 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 0.0041 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -0.3731 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 2.5284 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 2.0421 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.6217 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -1.2245 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -4.3152 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 3.3252 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 3.7879 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 -0.4748 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 0.9039 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 -2.9500 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 5.0227 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 5.6155 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 4.5568 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0324 2.3364 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 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 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > 445638 > 1.2 > 1 67 127 72 34 117 21 129 9 73 16 25 32 6 2 24 119 8 58 75 112 20 15 78 17 48 105 115 51 37 77 50 84 120 113 29 101 13 114 54 89 39 97 14 124 49 111 11 42 96 28 132 70 131 63 18 27 59 76 43 44 62 125 19 64 7 52 118 92 109 10 121 107 103 33 90 65 93 110 116 12 81 91 38 30 60 126 55 57 83 45 4 41 98 86 85 35 95 79 3 71 128 47 40 61 46 123 82 100 104 22 88 87 31 5 36 80 69 106 66 130 99 108 56 102 94 68 26 23 122 74 53 > 11 1 -0.65 12 0.14 13 -0.29 15 0.06 16 -0.29 18 0.66 2 -0.57 39 0.15 44 0.15 48 0.5 7 0.14 > 13 > 6 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 18 anion 3 10 12 16 hydrophobe 3 9 11 14 hydrophobe > 18 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0006CCC600000001 > 3.2556 > 30.515 > 11386260 185 18126844902377937438 11761917 142 17043167737398380048 12821665 9 18341325704528713079 13944108 23 18411987927868759828 14251764 30 9367078756429777116 14251764 75 18338799034685666548 14429380 56 18337378350225724447 15142526 21 18333450958314718290 155225 6 18337394962590279052 16079462 125 17604709942357249887 1768 85 18336259059656514725 17810953 82 18408606976609451998 18335252 114 18340765923781283670 19427546 62 18411419488314670551 21315764 268 18190739730939159639 21388113 180 18409165540985058780 270888 7 18339642368952405856 2748736 6 18339631364872043392 3472631 163 18272653449934752815 5047190 36 17606687091407375788 5312510 48 18412827966813830176 56616090 13 18409448106910148274 57634706 306 18261100852077627751 > 358.69 18.86 5.81 0.83 27.08 3.06 0.04 24.9 -0.03 -11.55 0.44 0.3 0.11 0.68 > 656.916 > 226.8 > 2 5 10 $$$$