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Showing structure for CHEM024127: Hulupinic acid
12310637 -OEChem-09042102383D 39 39 0 0 0 0 0 0 0999 V2000 -0.9083 0.0849 2.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -0.1377 -2.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 2.8043 1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 2.6795 -1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -0.6914 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -1.4723 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 -1.5976 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 0.3288 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 0.2177 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 1.6971 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 1.6335 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -0.5797 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 -0.7996 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 -0.6407 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 -0.7266 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 0.2878 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.6895 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 0.0951 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 -1.4937 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -1.9158 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -2.3194 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -2.2489 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -2.2731 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 0.1894 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 -0.2400 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 3.5798 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 2.3071 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6240 -0.2776 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 0.8437 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 1.0164 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -2.0369 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3602 -2.5492 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -1.2839 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 -0.5448 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9829 0.8503 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 0.6164 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 -1.7245 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -2.4270 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5803 -0.9042 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 10 1 0 0 0 0 3 26 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12310637 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 26 17 19 18 15 1 21 23 11 27 3 24 16 2 22 20 13 10 5 7 14 25 6 4 12 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.57 10 0.09 11 0.09 12 -0.29 13 -0.29 14 -0.28 15 -0.28 16 0.14 17 0.14 18 0.14 19 0.14 2 -0.57 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.53 4 -0.53 5 0.12 6 0.14 7 0.14 8 0.49 9 0.49 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 14 16 17 hydrophobe 3 15 18 19 hydrophobe 5 5 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 4 > <PUBCHEM_CONFORMER_ID> 00BBD86D00000008 > <PUBCHEM_MMFF94_ENERGY> 34.2716 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.521 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18198337364956075937 10922049 32 9223232970135117916 10948715 1 8646773304442680487 12011746 2 15913326909469230294 12119455 92 12679464174826740570 12715332 25 11097859566339571976 13132413 78 18410285917669168085 13134695 92 18130213965219769829 13380536 53 17131839775962519526 13533116 47 16805866409284290746 14181834 199 18058165218629556693 14943859 89 11097858492576687806 15238133 3 18269015141121899097 16945 1 18059272327806656762 17834072 14 18410012139009919174 17980427 23 16271650078645847449 1813 80 18412272735027656686 18769570 83 17385992928231901277 18785283 64 17388551676446929877 19010151 120 18342741831589757602 200 152 17385438800557985266 20600515 1 18131081458007480191 21296965 67 18335699459550633030 21524375 3 16742546414697833964 22112679 90 17986420890911119673 23175994 123 18413672418099516587 23402539 116 17703783713340798423 23419403 2 18127381584200794229 23557571 272 18341894057249772894 23559900 14 18412541003602573330 312423 11 18262243193093094050 3250762 1 17244999481226552755 3286 77 17749957803123520263 465052 167 14908176503497431878 633830 44 12252173039967287451 7495541 125 17604158137611774931 81228 2 18264216824500504858 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 7.06 2.2 1.56 0.34 1.55 0.05 -3.19 -0.4 0.01 -0.02 -0.19 0.34 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 756.57 > <PUBCHEM_SHAPE_VOLUME> 210.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024127: Hulupinic acid
