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Showing structure for CHEM056002: Niflumic acid met 28 -404
139594520 -OEChem-09162607313D 38 39 0 0 0 0 0 0 0999 V2000 -1.6108 -2.7788 0.9863 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 1.6040 -1.0928 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 2.2036 -2.4582 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 0.1032 -2.0128 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -2.1531 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 2.9195 1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -1.6279 1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -3.0347 -0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -1.7505 1.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -4.0724 1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 1.0786 0.4395 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 0.6124 -1.5761 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 1.3155 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 0.1389 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 1.2138 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 1.4508 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 1.6542 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 -1.1745 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 1.7849 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 1.7893 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 1.8908 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -2.0589 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8976 1.3422 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 1.0900 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -1.6092 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -1.6557 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -0.2763 -2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 0.9749 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 1.7152 2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 1.9757 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 2.1474 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 -3.1012 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 0.0146 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 1.4856 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 1.2738 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 -2.2808 -3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 0.1242 -3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 -3.4114 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 26 1 0 0 0 0 6 19 2 0 0 0 0 7 26 2 0 0 0 0 8 38 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 27 2 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 25 2 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 27 1 0 0 0 0 25 36 1 0 0 0 0 27 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 139594520 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 113 136 140 27 100 41 83 190 172 196 139 77 211 7 213 96 62 56 153 86 218 104 215 88 32 70 137 10 130 121 221 75 193 65 112 138 177 219 26 178 67 200 175 91 58 124 163 69 141 116 105 189 101 168 18 143 201 50 99 171 156 186 76 106 47 210 21 206 182 29 31 207 176 195 81 204 17 52 98 209 199 24 44 226 80 164 225 45 78 36 148 194 167 89 212 203 149 142 131 54 49 188 205 117 55 132 109 184 170 154 181 134 160 162 34 169 57 87 97 174 110 61 224 144 220 197 33 2 92 155 127 35 122 165 158 66 187 3 60 95 223 46 79 146 222 125 14 179 51 123 191 120 6 22 180 42 150 152 214 126 93 183 173 107 216 64 115 43 145 39 119 208 227 4 128 133 82 37 151 40 73 30 94 198 48 20 15 147 166 8 59 12 38 85 9 16 114 108 161 25 192 217 159 63 72 135 5 84 53 11 185 202 13 103 19 102 68 74 23 129 90 111 71 157 28 118 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 1.67 10 -0.65 11 -0.29 12 -0.62 13 0.12 14 0.43 15 -0.15 16 -0.14 17 -0.15 18 0.09 19 0.57 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 1.16 24 0.06 25 -0.15 26 0.63 27 0.16 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.5 4 -0.34 5 -0.33 6 -0.57 7 -0.57 8 -0.68 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 10 acceptor 1 12 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 12 14 18 22 25 27 rings 6 13 15 16 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 08520B1800000001 > <PUBCHEM_MMFF94_ENERGY> 96.9811 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.733 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17684129852573168277 108634 29 18339352093255682327 12293681 25 18202292402850114502 12553582 1 17342383982129013788 13149001 5 18269291096427311086 15210252 30 17389962376009664991 16945 1 17989213637719050040 17357779 13 18195824083138774999 20600515 1 16762770895692288621 20691752 17 18126007070517925536 20905425 154 18122041355166917067 21285901 2 18122345950290211775 21330990 113 17409676653786945904 21452121 99 18261117387110782406 22182313 1 17987530367501286588 23419403 2 18128837385151112516 238 59 17680435450796598903 2748010 2 18200319964762291592 3052486 1 17823125890909706831 3380486 145 17626665256090135798 4340502 62 18338502093843063309 4409770 3 17838035358829384064 469060 322 17244746490594333419 5262128 65 17559951022132639988 5845 1 17907606935253791499 81228 2 18118706510571916451 9981440 41 17631146741273771752 > <PUBCHEM_SHAPE_MULTIPOLES> 492.5 5.67 3.9 2.62 0.14 2.41 0.94 -1.24 2.83 -1.07 -2.22 -0.23 0.01 2.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 1048.096 > <PUBCHEM_SHAPE_VOLUME> 276.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM056002: Niflumic acid met 28 -404
