51625639 -OEChem-04242405383D 70 73 0 1 0 0 0 0 0999 V2000 -3.8808 -2.6990 2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 -3.7437 -0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 0.0302 -0.8639 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 -0.0424 -1.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 2.8923 -0.2735 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 1.8440 -2.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 3.8025 -1.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 3.1558 -2.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 0.4494 -0.2636 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9744 -0.7654 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 1.1929 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -1.2046 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 0.7548 -1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 3.2351 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 1.7028 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 -0.6762 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 -0.4627 -1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 3.0496 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 4.7271 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 2.4355 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 -1.1828 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 -0.8450 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 -1.2003 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 3.4146 2.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -2.2136 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 -2.2310 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9802 -2.7377 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 0.1188 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 -2.1631 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -0.2355 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 -2.5176 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2388 -1.5538 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 -2.1084 3.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -4.2226 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 0.6723 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4281 -1.6713 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 -0.2047 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 1.8897 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 1.7444 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -1.7553 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -1.9010 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 1.6550 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 0.1865 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1969 -1.2809 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 0.3605 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 3.6491 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 2.0171 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 5.3885 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 5.0416 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 4.9290 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 1.4641 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 2.9724 3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 2.2667 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -0.7541 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 -0.8301 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 2.8277 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 3.2102 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 4.4770 2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 -2.5908 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 1.1499 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 -2.9296 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8373 0.5149 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4336 -3.5447 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9732 -1.8300 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -1.0474 3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 -2.6125 4.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 -2.2804 3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 -5.0190 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5630 -4.6718 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9065 -3.4441 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 33 1 0 0 0 0 2 27 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 51625639 > 1 > 4 176 206 50 236 124 136 95 147 84 55 102 125 232 242 60 241 196 140 138 5 166 180 188 43 226 99 179 173 91 189 205 165 215 163 154 237 177 184 238 233 145 115 218 146 29 213 38 169 171 161 210 118 126 108 141 231 83 122 222 131 104 92 245 48 230 209 174 208 132 170 181 162 63 172 194 14 157 149 239 228 227 204 112 159 79 59 45 61 42 133 223 142 190 143 88 158 80 123 130 41 96 90 49 148 243 27 58 183 219 229 98 57 78 13 36 106 202 18 71 128 198 12 3 85 107 51 72 224 24 30 1 94 75 8 199 156 116 195 105 214 82 23 10 97 167 234 62 33 212 160 100 151 35 129 66 225 47 119 155 39 168 244 240 46 153 134 193 87 73 217 203 164 2 25 37 67 113 74 114 9 65 11 56 192 93 220 117 40 101 175 152 191 70 144 76 178 28 197 207 21 150 216 68 201 135 185 127 139 44 77 137 53 15 221 182 111 81 34 64 26 32 211 200 121 86 187 235 69 120 6 186 110 103 109 52 22 89 20 17 7 31 16 19 54 > 37 1 -0.36 10 0.27 11 0.27 12 0.27 13 0.27 14 0.26 15 0.01 16 -0.14 17 0.41 2 -0.36 21 -0.15 22 -0.14 23 -0.15 25 0.08 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 0.28 4 -0.81 5 0.31 54 0.15 55 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.42 9 0.59 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 cation 1 4 cation 3 14 19 20 hydrophobe 3 5 6 15 cation 5 5 6 7 8 15 rings 6 16 21 23 25 26 27 rings 6 22 28 29 30 31 32 rings 6 3 4 10 11 12 13 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0313BEA700000004 > 119.9825 > 55.836 > 11135609 149 17836901749852196983 11297750 10 18267006423166512341 12342043 65 16771861825761942374 12788726 201 18339661026253514374 13540713 5 17968962832854201676 13782708 43 18341895157157994638 14040221 10 14261073242381786344 14068700 675 18334852861536043342 14118638 360 18187368753623295462 14347332 77 18334292089373686038 14844126 61 18412820266075060127 15131766 46 15482376639110109410 15950262 2 13899407373442104555 16114785 44 17559683824175957937 20775438 99 17113800351175704119 21033650 10 14056986218543962710 22121540 332 14402694608762053952 23559900 14 16878783970826949359 255183 313 18265911155135210033 283562 15 18408322185433335066 32027 91 17978503458542326783 3504750 166 18337950091550718238 469060 322 18129678464349525282 497634 4 13470105390375615036 5104073 3 18335416808844867746 5219985 9 18339644563623042431 6376802 137 18411698824402235010 9981440 41 17557978446975304604 > 658.08 14.16 5.82 2.55 30.72 3.72 1.25 -16.67 2.97 -9.77 1.59 -2.09 0.66 -0.14 > 1391.297 > 369.5 > 2 5 10 $$$$