5281026 -OEChem-03282410503D 54 53 0 1 0 0 0 0 0999 V2000 -5.3083 0.1508 -0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5674 -0.0892 -0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -0.2290 1.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0107 -0.2837 -1.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 -1.3897 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -1.7442 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -1.1402 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -2.0241 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 -0.8120 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -2.3506 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 -0.5229 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 2.0868 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 2.8494 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -2.6875 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 2.3954 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 2.5844 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 -0.2900 0.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2545 -1.7743 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 1.6533 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 0.4794 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 -0.2585 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 3.3965 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 -0.4987 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -2.2090 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 -2.6257 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 -0.9178 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -0.3174 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -2.0301 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -1.1661 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 -2.8688 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7618 0.0572 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -1.6496 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 -1.5400 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -3.2234 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4783 -1.3842 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 0.3557 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 1.0159 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 2.3043 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 3.9243 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 2.6050 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -3.7294 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 2.1984 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 3.4694 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 2.8054 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 1.5208 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 -0.0516 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 -2.1335 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 2.1040 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 0.0601 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 4.4695 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 3.1621 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 3.1729 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3715 0.0683 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 0.5790 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 21 2 0 0 0 0 4 54 1 0 0 0 0 5 6 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 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 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 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 21 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 2 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 5281026 > 1.2 > 1 20 82 83 8 138 66 60 5 56 100 88 93 75 63 18 36 32 44 55 59 68 72 51 111 90 116 103 10 95 102 130 42 123 54 40 87 150 12 65 91 86 141 11 80 151 34 129 146 133 139 16 105 58 52 99 28 9 135 144 78 3 97 50 73 149 125 85 120 84 81 27 45 140 4 47 21 137 6 76 114 57 142 117 43 145 62 14 94 79 33 69 118 38 70 2 15 104 71 24 53 128 7 148 112 13 101 17 98 126 89 48 106 31 122 61 147 35 25 19 115 77 26 22 64 121 127 124 49 143 113 136 92 41 37 74 134 110 67 29 39 132 96 30 23 107 131 108 46 109 119 > 19 1 -0.28 10 0.14 11 0.06 14 -0.29 15 0.14 17 0.56 18 -0.29 19 -0.29 2 -0.65 20 -0.29 21 0.66 3 -0.57 4 -0.4 41 0.15 47 0.15 48 0.15 49 0.15 53 0.5 54 0.4 > 15 > 5 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 21 anion 5 12 13 15 16 19 hydrophobe > 22 > 1 > 0 > 2 > 0 > 0 > 1 > 1 > 0050950200000001 > 7.5393 > 25.429 > 10087517 78 18412824698850366898 11135609 187 17977380535253580657 11595378 159 18188480281994702298 12507557 5 18408326601065663379 12596602 18 17603585240319060690 128238 76 18408891746142966588 12838862 33 18339631249451109121 13941206 138 17107368182013528732 17627616 140 17903086860232775564 18336668 15 18187652417952204180 20765182 5 18341616988234566897 21236236 1 18272933791298273874 339767 52 18408602560892604019 5282940 2 18119547662895263389 > 429.27 14.98 3.8 1.34 25.22 2.38 0.02 -3.87 2.38 -2.18 -0.93 -0.7 0.54 -1.48 > 799.442 > 267.8 > 2 5 10 $$$$