182939 -OEChem-05102404513D 55 54 0 1 0 0 0 0 0999 V2000 -5.3222 -0.6583 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 -1.5505 -1.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -3.6164 -1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 -1.3909 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 -1.0111 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -0.1953 0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6900 -2.2592 2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 0.6989 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 -1.8974 3.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 2.0099 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -2.8277 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 2.9098 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -2.2165 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -1.8383 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -1.0361 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 3.4744 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 1.4124 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 0.2325 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 3.7832 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 3.2285 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 2.4996 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 2.6938 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 -2.4455 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -2.0201 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 -2.0233 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 -0.3951 2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -0.4102 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 0.3736 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 -2.8561 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -2.8860 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 0.2179 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 -1.2922 4.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 -2.8042 3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 -1.3312 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 2.4913 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 -3.7049 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -3.1967 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 -2.9703 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 -1.9273 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 3.7374 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 2.3709 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 0.1200 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 -0.9762 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -1.4871 -2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 -1.2538 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 4.1144 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 1.8098 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 1.1054 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 0.4440 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 4.4863 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 4.3530 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 2.6005 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 3.1867 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 2.0021 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 -1.9549 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 42 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 3 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 3 0 0 0 15 45 1 0 0 0 0 16 20 2 3 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 3 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 182939 > 1.4 > 1 71 45 63 121 75 102 138 58 21 99 26 51 73 154 37 132 122 10 82 98 120 118 134 107 74 62 42 61 113 8 44 36 9 59 125 109 5 104 23 96 38 116 105 115 85 147 111 152 52 3 22 29 151 88 114 136 108 95 145 80 148 89 50 103 131 128 24 123 69 79 43 72 47 66 92 137 18 86 34 153 124 110 77 65 27 32 60 91 94 76 14 16 140 142 83 106 150 129 56 117 46 67 141 127 19 90 13 28 2 133 130 119 55 144 84 20 17 25 87 149 41 7 6 31 112 64 100 101 139 57 68 78 4 146 81 49 143 30 54 11 53 126 135 39 48 35 93 70 15 40 97 33 12 > 28 1 -0.68 10 -0.29 12 0.28 13 0.14 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 31 0.15 35 0.15 42 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.42 8 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 11 13 14 15 hydrophobe > 23 > 0 > 0 > 0 > 4 > 0 > 1 > 1 > 0002CA9B00000001 > 8.5774 > 35.578 > 10708813 3 17912079752955968340 108634 29 18260267426268499824 11828532 37 17604718918664968707 12100795 323 18195245757112542264 13402501 40 18410009909985546876 1361 2 18196924681535246855 13615921 28 17394137968589078626 13642711 20 17897696921315849319 14251757 17 18336826386028519528 15003188 8 18127116692672504000 19930381 70 18342170034088109141 20765182 20 18193862524018477641 373842 8 17906729559794201863 445580 102 18198341745659584252 > 455.72 8.98 5.65 2.13 0.1 3.03 -1.36 -0.71 -0.31 -1.55 0.81 0.79 -2.24 2.91 > 858.857 > 280.2 > 2 5 10 $$$$