69890187 -OEChem-03282414073D 79 82 0 1 0 0 0 0 0999 V2000 -0.9769 2.1551 -1.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 1.7939 -1.6891 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 -1.1755 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2625 1.1313 0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 2.0480 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 1.1040 0.6035 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 0.8536 -0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -2.1387 -2.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 0.2149 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9494 2.4990 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 0.6795 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6132 2.9640 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5364 0.6882 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 2.4908 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 0.4476 0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7700 -1.0825 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8470 -0.7212 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6497 1.6602 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 1.9090 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 0.9917 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.6397 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 -2.4071 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -0.3916 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -1.4914 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -2.7071 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 1.8554 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 -2.8767 1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 -0.1395 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -3.4562 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 -3.6273 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 3.0795 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 -3.9113 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5869 -0.5433 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 0.5061 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8720 -0.3015 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.7479 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0450 0.3441 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 -1.5530 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 0.1282 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 -0.7894 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6929 3.2166 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 2.5714 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -0.0039 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 0.6082 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 3.0428 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 3.9688 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4867 0.6550 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 3.5795 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 2.2532 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 0.6891 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -1.5652 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -1.3697 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7326 -0.8085 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2268 -1.4829 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8838 -0.9887 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6496 1.8802 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5918 2.6023 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6298 1.2316 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 0.5042 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 2.0463 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.9579 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 -0.8823 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 -1.0680 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -0.9850 -2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -2.1913 -2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 -2.6649 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 -3.6764 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -3.9914 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 2.8192 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 3.7199 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 3.6539 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 -4.4949 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 0.8223 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7818 -0.5858 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 1.2495 3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0452 0.5327 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3204 -2.0419 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2061 -2.2889 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2245 -0.6795 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 26 2 0 0 0 0 3 33 1 0 0 0 0 3 38 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 61 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 65 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 47 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 50 1 0 0 0 0 16 21 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 27 66 1 0 0 0 0 28 33 1 0 0 0 0 28 34 2 0 0 0 0 29 32 1 0 0 0 0 29 67 1 0 0 0 0 30 32 2 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 73 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 37 2 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 M END > 69890187 > 1.4 > 4 185 107 67 136 36 165 88 179 30 8 95 159 134 167 141 153 172 176 111 191 96 72 9 186 166 112 164 154 45 144 122 183 138 48 106 147 178 129 26 200 115 90 37 163 175 99 133 143 78 85 89 71 170 3 173 54 149 195 184 205 156 74 139 58 203 81 12 51 155 62 188 135 59 64 56 80 194 132 158 127 11 125 177 180 14 114 43 169 97 150 192 75 16 77 162 151 40 24 100 25 1 130 196 42 60 69 157 174 187 87 55 93 52 193 65 29 61 118 124 161 110 121 182 34 19 137 15 171 109 27 168 123 41 86 103 94 190 116 152 2 76 197 32 35 73 140 98 117 102 145 6 49 68 160 202 146 31 120 21 33 84 126 46 198 201 113 79 38 189 181 131 105 63 119 50 92 104 91 13 204 22 53 142 39 5 57 66 148 28 83 17 23 20 101 108 199 44 47 128 7 70 10 82 18 > 46 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.27 14 0.33 15 0.3 16 0.18 19 0.57 2 -0.57 20 0.3 21 -0.18 23 0.44 24 -0.3 25 -0.15 26 0.57 27 -0.15 28 -0.14 29 -0.15 3 -0.36 30 -0.15 31 0.06 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.81 5 -0.81 6 -0.73 61 0.37 64 0.15 65 0.27 66 0.15 67 0.15 68 0.15 7 -0.66 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 0.03 9 0.27 > 14.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 8 cation 1 8 donor 3 13 17 18 hydrophobe 5 8 21 22 24 25 rings 6 22 25 27 29 30 32 rings 6 28 33 34 35 36 37 rings 6 4 5 9 10 11 12 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 042A708B00000004 > 91.4652 > 66.065 > 10050765 1 18191871334594771808 10119406 146 18341055120544755095 11007060 377 18342742866877440361 11135926 11 18337948992782473429 11136131 41 18190456057298857779 11578080 2 17058346297005936754 12838862 33 18339063923131747741 13150687 139 18201717306839638159 13811026 1 18413953893165975947 14117953 113 18335980887921520613 14190465 44 18339074990640406448 14294032 229 18115588141246091020 15131766 46 16228323895783253348 15968369 153 18059858393368867973 19301679 30 18193283115761739234 21133410 90 17060334180217733353 23522609 53 17386305263123270294 23576562 1 18042704938687919796 249057 3 18333732416074356564 25269216 80 18042986418350032758 3383291 50 18411981373421521299 4073 2 18342452656707317682 513202 73 18265908023444817891 6081469 158 14996282492098207197 6086070 43 16486961934396641370 6669772 16 18269556048892356519 > 739.51 23.55 4.23 1.65 13.18 2.34 0.08 -5.78 -3.28 -6.88 -0.02 2.86 0.56 0.83 > 1556.057 > 418.1 > 2 5 10 $$$$