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Showing structure for CHEM031025: Chalconosakuranetin
14524443 -OEChem-09042108283D 56 58 0 1 0 0 0 0 0999 V2000 0.7692 1.3594 -0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 0.2858 1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 4.8294 1.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 4.9017 -1.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 2.0963 2.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 1.1886 -3.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -1.6317 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -4.1558 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -2.5113 2.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 -0.2437 -1.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 3.8917 0.9754 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0708 3.6980 -0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2112 2.5640 1.6954 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5958 2.5564 -1.1253 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7136 1.5171 0.7016 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3692 2.2380 -2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -0.7726 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -1.9374 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 -0.6654 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -3.0040 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -1.7320 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -2.9012 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -2.0452 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 -1.6076 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -1.7150 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9714 -0.4082 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 -1.3276 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -0.4521 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -1.8473 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 -0.0861 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 -1.4815 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7881 -0.6009 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 4.3244 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 3.4965 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 2.6881 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 2.8239 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 1.8610 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 1.9016 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 3.1007 -2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 4.4383 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 4.8410 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 1.7827 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 0.9931 -3.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 0.2511 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 -3.7277 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.2353 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -4.7780 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -2.1222 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 -0.2423 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 0.4398 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8961 -0.5008 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.0150 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 -2.5354 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 0.6035 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7229 -1.8898 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6932 -0.6923 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 8 47 1 0 0 0 0 9 23 2 0 0 0 0 10 32 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14524443 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 187 766 714 362 66 435 269 295 218 69 787 320 57 232 580 552 249 67 86 262 42 503 143 118 194 3 423 351 60 715 222 339 196 259 760 68 84 85 778 113 117 8 343 665 500 242 275 189 371 157 569 301 35 464 139 461 711 540 469 273 347 282 98 207 102 44 701 17 505 39 542 516 209 618 28 202 265 58 27 87 121 756 56 29 558 381 5 168 535 114 430 152 41 190 122 134 9 19 4 22 53 61 128 310 532 226 83 47 13 95 502 20 16 90 270 650 354 525 750 410 623 30 14 65 606 55 208 18 591 436 93 133 75 440 162 163 164 229 36 15 12 81 311 148 6 237 59 43 204 32 78 34 50 99 1 527 348 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 0.09 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.47 24 -0.14 25 -0.18 26 0.28 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.45 48 0.15 5 -0.68 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 6 -0.68 7 -0.36 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 27 28 29 30 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 21 > <PUBCHEM_CONFORMER_ID> 00DDA01B00000002 > <PUBCHEM_MMFF94_ENERGY> 116.1903 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.347 > <PUBCHEM_SHAPE_FINGERPRINT> 10930396 42 18267281280336871386 11115154 58 18272937077496881881 11582403 64 15694053693733980464 12156800 1 17341010752050951165 12166972 35 18131349735325345075 12522641 24 18340778160733622459 12788726 201 18335143030033047402 13383668 90 16269152980528386142 13402501 40 18187079581068320327 13726171 33 16009299895419149981 13911987 19 18266201546469562070 14068700 675 17846778494667403987 14289585 56 18272080553021677695 14537116 161 17906420288221552117 14932702 115 17536286177865973149 15081414 286 18338524147835282505 15210252 30 17821452339480092206 15420108 30 17619886780080007960 16728300 4 12030128793310732532 16988056 13 18339073891086300973 17357779 13 18410855421547647002 17492 54 17676786330860556110 20567600 299 18339635741780879889 20587220 17 17702078431368826233 21641784 216 18192737595391234188 21860390 5 18340482365433782151 21987440 362 17754452679261519413 221357 26 18412259511245474927 23559900 14 18260545675972872559 283562 15 18265346023370018474 340366 18 18059011799544289319 46194498 28 18116437123283898187 469060 322 17896327926296892036 5265222 85 16890913946862335004 6287921 2 18048875496621620799 6443956 14 18411418431746330289 6823239 73 17386004031165043989 > <PUBCHEM_SHAPE_MULTIPOLES> 599.85 10.55 5.74 2.05 13.39 6.53 0.25 -8.52 5.13 -3.65 -1.07 -0.19 1.21 1.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 1285.051 > <PUBCHEM_SHAPE_VOLUME> 328.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031025: Chalconosakuranetin
