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Showing structure for BMDB0062561 (Jacaric acid)
5282817 -OEChem-12262200293D 50 49 0 0 0 0 0 0 0999 V2000 3.7874 3.4559 -1.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 1.7377 -1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -1.7814 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 -0.2957 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -2.4619 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 0.6338 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -2.3951 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 2.1143 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 0.1687 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 0.8441 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 0.1536 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 0.7969 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -3.1141 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1299 -0.5742 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 2.3920 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 1.5174 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -2.5111 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 0.9151 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -1.0976 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.4984 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 -1.9000 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -2.3160 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 -0.1803 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 0.0344 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -2.0240 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -3.5148 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 0.3243 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 0.5086 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -2.8813 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -1.3645 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 2.4305 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 2.7162 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4936 0.6818 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 -0.8637 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 0.3544 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7447 1.8880 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2443 -0.3246 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0033 1.1848 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 -0.2342 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 1.2948 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -4.1847 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9675 -1.6211 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7358 -0.1036 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6991 -0.5514 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 2.5881 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -3.1091 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 1.5135 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -0.4894 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 -1.1067 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 3.6261 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 50 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 18 2 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282817 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 45 40 78 80 31 57 54 99 55 98 101 20 97 102 16 89 64 62 18 44 95 5 14 53 109 41 61 79 66 85 23 63 67 87 71 81 72 19 30 11 60 84 9 56 8 34 33 68 104 12 52 27 49 47 59 88 28 22 77 76 21 10 42 82 7 46 29 2 32 74 43 65 26 83 48 51 107 75 6 100 69 38 108 35 96 111 110 25 92 17 24 94 106 91 37 86 36 70 50 73 90 15 3 13 4 103 105 93 58 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.65 12 0.14 13 -0.29 15 0.66 16 -0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.5 7 0.14 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 5 9 10 11 12 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509C0100000001 > <PUBCHEM_MMFF94_ENERGY> 12.4446 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 11724838 91 18272644628304041514 11828042 200 17401206072184235191 13422730 153 18270666619901878501 13533116 47 18342175570248719240 14251764 38 18336557044440038289 15003188 100 18411702062791790502 15003188 8 18337665434345821000 15119646 104 18343023268755937273 19377110 9 17845947247287585243 20157964 124 18335421287599153157 21315763 129 18264767658272114729 328310 1195 18115014191807285893 4098825 35 18336821984837410901 4325135 7 18131064901436308663 474 4 18411141316320037978 5312544 6 18411703218074241320 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 16.7 3.62 1.16 34.27 0.15 -0.05 -1.79 -3.26 -6.48 -1.05 0.18 -0.54 -1.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 749.095 > <PUBCHEM_SHAPE_VOLUME> 247.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062561 (Jacaric acid)
