55618692 -OEChem-04242408503D 55 57 0 1 0 0 0 0 0999 V2000 -1.9799 -2.1978 2.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 -1.4800 -1.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -0.9204 0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 -1.6250 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 0.8039 1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 1.3676 -0.8576 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -3.2663 -0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -0.2590 0.2992 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2649 0.1689 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 1.5434 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 0.6499 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 1.6057 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 1.8612 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 1.6791 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3724 2.0164 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 -2.4834 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -3.8549 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 2.1890 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 2.9146 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 -3.8227 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 3.0815 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 3.4392 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 -2.1330 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 -1.7763 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 -0.7053 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -0.2546 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 0.8440 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 0.8537 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0148 -0.2396 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -0.2506 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9451 0.1700 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 -0.5965 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 2.3210 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -1.9435 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 1.5374 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 2.5552 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1324 0.7944 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6285 1.8584 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 2.8520 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8144 1.1269 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 0.3530 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -4.4881 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 -4.2934 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 1.9087 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 3.1981 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 -3.2787 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -4.8480 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 3.5027 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 4.1341 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -3.7565 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -2.3965 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 -0.0969 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 1.5545 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9227 1.5682 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 -0.6488 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 55618692 > 1 > 2 222 148 21 84 119 198 115 46 34 158 93 31 65 89 209 62 225 44 10 107 206 1 210 172 63 125 157 116 178 20 168 182 200 7 175 48 205 41 137 22 51 152 53 88 19 72 105 59 66 114 109 4 95 99 118 196 82 147 149 33 50 39 174 154 197 71 32 155 5 83 143 101 76 64 179 151 40 176 103 17 68 81 156 135 188 67 26 136 98 171 183 162 131 144 165 102 133 92 24 194 30 106 221 58 77 208 189 134 138 184 220 74 218 169 163 47 27 96 127 190 129 223 150 87 180 18 167 80 38 224 3 86 35 78 170 132 90 207 45 202 60 204 110 120 91 160 201 211 142 85 36 94 28 193 23 130 55 181 111 159 70 173 11 124 6 219 140 153 186 212 126 146 37 214 164 8 69 57 42 52 141 9 123 191 61 108 54 166 112 79 13 185 121 177 187 25 161 14 16 215 104 43 29 213 122 12 75 49 56 199 203 139 145 192 73 128 216 113 97 217 100 117 195 15 > 37 1 -0.57 11 0.01 14 -0.15 15 0.23 16 0.57 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 -0.15 22 -0.15 23 0.62 24 -0.14 25 -0.11 26 0.09 27 -0.15 28 -0.15 29 -0.01 3 -0.28 34 0.37 4 -0.73 41 0.27 44 0.15 45 0.15 48 0.15 49 0.15 5 0.03 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.73 8 0.48 > 11 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 donor 3 10 12 13 hydrophobe 3 5 6 11 cation 5 3 26 27 28 29 rings 5 5 6 11 14 15 rings 6 14 15 18 19 21 22 rings > 29 > 0 > 1 > 1 > 0 > 0 > 1 > 4 > 0350AC8400000002 > 36.3428 > 55.928 > 10675989 125 17615403658909568773 10838868 49 16806705331433374924 10864689 126 18413392030150672812 10906281 52 18341067223878340465 1100329 8 18341328993808587996 11112241 14 16987698255811502704 11135609 187 18340201874416409129 12035758 1 18335432252951204385 12107698 1 18190744330886700275 13140716 1 18268437999836928145 13402501 40 18411699867968127990 14020679 6 18041006171436517227 14117953 113 18337675196494846164 14790565 3 18194688064257594345 17492 54 18336557070695307476 20642791 178 18335996366366346844 20715895 44 18261110708188776269 20905425 154 17550684634650115054 23559900 14 18342169024592356145 27425 322 17168426098528834269 340366 18 18260550069070633053 350125 39 18339089293424294675 3680242 22 18336268938218347978 6004065 56 18271515455916845549 > 559.27 11.47 4.77 1.39 4.41 2.6 -0.19 -4.49 -0.51 -1.68 0.28 -0.43 -0.01 0.84 > 1178.389 > 312.6 > 2 5 10 $$$$