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Showing structure for FDB015547 (Cnidicin)
10043694 -OEChem-10012103213D 48 50 0 0 0 0 0 0 0999 V2000 -1.0230 -3.0502 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 -0.5543 0.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 -0.6444 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 1.7769 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 4.0665 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 -1.7945 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 0.6258 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -0.5681 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -1.7773 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -0.6168 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 0.5794 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -3.1657 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 1.9233 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -3.8831 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 -0.5230 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 3.0466 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -0.6821 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 3.0271 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 -0.5402 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9478 -0.7375 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 0.3618 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 0.1191 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4433 0.1649 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 1.6109 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3100 -0.1114 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8838 1.3462 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 -3.5800 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 1.9804 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -4.9384 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 -1.4187 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 0.3441 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 4.0156 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3727 -1.5887 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 0.1777 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -1.4068 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 -1.5929 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 0.1062 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6854 1.0037 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5051 -0.7533 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6673 1.5859 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 1.7591 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 2.4900 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0743 -0.2242 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5821 0.7377 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3337 -1.0123 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 1.2699 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 1.5167 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1319 2.2351 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10043694 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 205 75 210 122 93 221 77 101 193 223 102 188 97 89 78 196 62 199 180 30 186 212 82 162 121 129 19 90 31 116 35 105 174 20 189 200 139 85 194 190 213 215 160 192 203 181 159 163 107 27 55 168 5 216 81 119 137 138 141 169 68 211 114 52 120 156 134 150 2 218 133 38 7 195 54 128 95 217 60 197 23 173 53 161 140 87 40 69 208 206 21 225 109 131 172 187 177 83 80 164 184 46 118 61 18 144 201 74 43 44 171 65 108 155 176 158 183 34 33 157 79 152 92 165 94 209 147 130 126 66 25 72 175 178 100 219 48 123 151 86 117 63 3 185 99 103 170 179 9 124 182 59 106 207 6 88 167 143 132 125 98 202 32 91 28 70 4 198 37 115 166 135 153 110 142 149 76 8 71 145 224 154 214 22 41 104 45 47 204 220 51 112 12 113 57 111 50 191 96 58 10 73 56 67 39 84 42 13 146 29 148 64 24 15 26 11 222 127 17 49 36 136 14 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.28 10 0.08 11 0.08 12 -0.15 13 -0.18 14 -0.01 15 0.42 16 -0.14 17 0.42 18 0.71 19 -0.29 2 -0.36 20 -0.29 21 -0.28 22 -0.28 23 0.14 24 0.14 25 0.14 26 0.14 27 0.15 28 0.15 29 0.15 3 -0.36 32 0.15 35 0.15 36 0.15 4 -0.23 5 -0.57 7 0.03 8 0.08 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 21 23 24 hydrophobe 3 22 25 26 hydrophobe 5 1 6 9 12 14 rings 6 4 7 11 13 16 18 rings 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0099412E00000001 > <PUBCHEM_MMFF94_ENERGY> 69.8705 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.805 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18049721815247078354 10411042 1 18050283971254594258 10906281 52 18337690657881095978 1100329 8 18338234997857378666 11578080 2 16880461589785097343 12788726 201 18410286996133084712 12838862 33 18338779178687535457 13140716 1 18265325290787342779 1454969 45 18410013213010634793 14790565 3 18410863165321284928 14849402 71 18339368581978269905 15131766 46 15721387472071358670 15475509 8 18130523954331150676 15849732 13 18202564003432845391 15927050 60 17835241525131204428 1601671 61 18411700959290851715 16087824 20 18410010997367004117 18681886 176 18271516611447716619 19319366 153 17822001026259223522 19591789 44 18410292557635808029 20642791 178 18115603671794468517 20642791 35 18338796848953657440 20739085 24 18334860541317752877 21285901 2 18059586749931033406 21421861 104 17900260810770366307 21641784 216 18042420048668851061 21792934 111 18338503184722468024 22311459 1 18411135839914611722 23402539 116 18271802462616235310 23559900 14 18269552901355775536 24771293 8 18129646638699988024 283562 15 18340487759722756456 3178227 256 18336559295377356947 335352 9 18411417353646333174 350125 39 18411138030411957352 5486654 2 18410579500353728542 6328613 192 18339084894465446224 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 14.93 3.95 0.77 0.89 0.12 0.01 3.31 0.09 -0.39 -0.14 0 0.09 -0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1079.561 > <PUBCHEM_SHAPE_VOLUME> 283.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015547 (Cnidicin)
