9858729 -OEChem-03292405053D 57 56 0 1 0 0 0 0 0999 V2000 -1.3609 -1.4493 -2.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 -2.0707 -0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 2.7822 0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 1.3889 -1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 0.1041 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 1.8350 1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 2.3177 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 -2.0580 -1.5081 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9577 2.4833 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -1.8995 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.6052 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -2.8835 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -1.4007 -1.4067 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6240 2.1841 0.2155 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8612 2.0288 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -2.7132 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 1.3251 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 0.0730 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 0.7115 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 -3.6522 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 1.7609 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -3.4563 2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 0.9838 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 2.0697 2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 0.7436 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 3.3992 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.1492 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 -3.1233 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -0.8834 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -2.0364 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 3.5715 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6277 2.1632 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 0.5243 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 1.8105 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -3.9095 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -2.7509 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9758 -1.5044 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 2.6556 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 1.8196 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 3.1137 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 -1.6782 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -2.9067 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 1.5163 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 0.2407 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 0.6607 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 0.1616 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -3.4704 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 -4.6936 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 1.5849 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 2.8268 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 -1.9165 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -3.6581 3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -2.4320 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 -4.1378 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 -1.7549 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3072 2.6345 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 0.8909 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 51 1 0 0 0 0 2 13 1 0 0 0 0 2 55 1 0 0 0 0 3 14 1 0 0 0 0 3 56 1 0 0 0 0 4 23 1 0 0 0 0 4 57 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 14 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 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 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 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 9858729 > 1.4 > 1 44 13 56 95 136 45 24 21 140 67 82 96 111 60 121 32 4 9 84 76 6 132 8 22 30 98 88 119 42 104 116 130 122 33 91 71 113 124 34 103 106 138 50 41 87 49 74 137 35 66 31 101 47 48 70 79 26 123 68 10 77 126 65 89 134 38 110 28 73 52 12 20 53 37 109 72 51 58 16 69 86 2 81 14 117 78 102 114 59 7 27 11 43 112 29 131 40 36 61 15 129 64 5 133 25 63 125 85 115 18 83 105 57 120 90 62 107 23 93 92 17 139 46 54 80 3 127 99 19 55 94 100 128 118 135 39 75 97 108 > 18 1 -0.68 13 0.42 14 0.42 18 -0.29 19 -0.29 2 -0.68 21 0.06 23 0.66 3 -0.68 4 -0.65 45 0.15 46 0.15 5 -0.57 51 0.4 55 0.4 56 0.4 57 0.5 8 0.28 > 15 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 4 10 12 16 20 hydrophobe > 23 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 00966EA900000001 > 15.2687 > 55.879 > 11756154 5 17974292332653240746 13941206 138 18188211000319407170 14117953 113 17043725717224001573 14251740 79 18341618182309321740 14251757 17 17417548942045219524 14251757 5 18196941186973298124 14289585 56 17677051240228034388 14931854 50 18340481252768019831 15322534 239 18411142463334736222 16120349 306 18411130316972044856 23559900 14 17703785955404125696 474144 1 18265886965288224290 5282940 2 18337106761462076946 57828716 94 17531806828373230162 7064713 232 17268330740242719083 > 443.98 11.11 5 2.03 13.06 3.56 -0.1 -7.01 4.37 0.35 -2.4 0.35 1.13 -4.67 > 832.78 > 275.1 > 2 5 10 $$$$