3246902 -OEChem-05042413313D 59 58 0 1 0 0 0 0 0999 V2000 3.6264 -2.2412 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -0.1859 1.8498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 -4.7092 0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 3.5163 2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 3.2886 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 -1.3077 1.7983 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5728 -1.0413 1.0669 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8168 -0.0926 2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 3.2392 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 2.1209 -1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 2.7318 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 0.6712 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 2.6874 -2.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 1.9619 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 -2.2788 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -3.8373 -0.9231 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4241 -2.6084 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 -3.4956 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 1.5808 -3.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -0.7307 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 -2.7082 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 0.6506 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -1.5164 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 1.4720 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 2.8326 1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.7871 2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -0.5140 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 -0.4334 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 0.5668 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 3.9215 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 3.8309 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 1.5411 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 1.4332 -2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 3.5913 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 2.1241 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6852 0.1353 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 3.2853 -3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 3.3544 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 2.5057 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -2.9169 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 -4.4005 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -4.4268 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 -2.9559 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -1.9500 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0224 -0.6158 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 -1.2705 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 0.9812 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 2.0076 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 0.9144 -3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4332 -2.4880 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -3.1526 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 0.5371 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 1.2032 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.6752 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -1.0761 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 0.9333 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 1.6165 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -5.5020 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 4.4115 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 50 1 0 0 0 0 2 7 1 0 0 0 0 2 54 1 0 0 0 0 3 16 1 0 0 0 0 3 58 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 3 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 3 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 3 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 M END > 3246902 > 1.6 > 1 100 108 106 43 5 35 56 170 155 2 32 119 103 6 122 111 169 171 47 150 126 36 128 156 138 55 123 31 28 151 23 11 74 68 66 167 85 157 154 54 136 165 22 125 127 109 9 146 25 75 160 130 14 145 89 142 44 8 77 121 159 13 50 102 79 37 40 112 120 33 46 30 118 88 131 133 101 149 115 65 153 161 70 140 172 110 141 148 18 78 57 117 135 42 16 94 63 21 81 72 92 114 45 62 152 76 39 107 95 51 26 90 27 49 53 52 87 61 164 24 73 162 86 97 48 139 59 29 67 20 132 105 137 69 19 99 12 163 41 82 15 116 168 166 71 34 104 80 91 113 84 60 58 98 3 143 93 64 7 124 96 158 38 144 134 10 129 147 17 83 4 > 30 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 16 0.42 17 -0.29 18 0.14 2 -0.68 20 0.14 21 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 36 0.15 39 0.15 4 -0.65 40 0.15 44 0.15 5 -0.57 50 0.4 51 0.15 54 0.4 55 0.15 58 0.4 59 0.5 6 0.28 7 0.42 8 0.14 > 15 > 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 22 23 24 hydrophobe 5 9 10 11 13 14 hydrophobe > 25 > 2 > 1 > 0 > 3 > 0 > 1 > 1 > 00318B3600000001 > 13.762 > 60.955 > 10049733 135 16666604387797498521 10615611 76 18261394493899979361 10708813 3 17825939601162612644 11513181 2 18272936016123248662 12788726 201 17327205619181240949 13398642 44 18127708045376899625 13615921 28 17693643132393600133 14289585 56 17969501511773080052 16067690 210 17841436139351298365 161222 619 17324621311600386485 17818456 19 18195525015943903854 245318 6 18339370665000244649 3493558 16 16736938247938938115 50150288 127 16314213449394446461 5895379 119 18268709588220819060 6287921 2 18339644417097794709 > 485.14 9.37 6.28 2.68 0.36 1.33 -1.26 -7.17 3.63 4.24 -0.36 -0.63 -1.98 -5.85 > 920.197 > 297.1 > 2 5 10 $$$$