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Showing structure for CHEM023130: Betanidin
4480714 -OEChem-03252311523D 44 46 0 1 0 0 0 0 0999 V2000 2.0522 -1.9078 2.2618 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7417 -3.5694 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 1.8351 -0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0764 3.3752 -0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 -1.8607 -2.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 0.4184 -2.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 2.9266 1.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 3.2885 1.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -0.7892 -0.2944 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5076 0.4882 0.5244 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -2.2025 -0.0690 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4950 -2.1922 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -0.7343 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 0.0426 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -0.3637 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -0.1478 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 1.4223 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 -1.5982 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 -0.8288 -0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9962 -0.7477 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -2.5974 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 -1.2505 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 1.2409 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 2.0194 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 0.6443 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 1.1744 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 -0.6562 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 2.5705 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 -2.8420 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 -2.6892 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 -2.6701 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 0.6984 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 -2.5028 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -1.9378 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 -0.7546 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8321 2.0380 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4126 -1.3725 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 -2.2952 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 0.9918 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 1.2456 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2488 2.7957 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 3.7507 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 -1.7691 -3.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 3.8585 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 3 23 1 0 0 0 0 3 41 1 0 0 0 0 4 24 1 0 0 0 0 4 42 1 0 0 0 0 5 27 1 0 0 0 0 5 43 1 0 0 0 0 6 27 2 0 0 0 0 7 28 1 0 0 0 0 7 44 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 19 1 0 0 0 0 10 26 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 16 23 1 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 27 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 3 0 0 0 20 25 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 1 -1 9 1 M END > <PUBCHEM_COMPOUND_CID> 4480714 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 1 12 6 11 8 2 9 5 3 10 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.9 10 -0.87 11 0.24 12 0.14 13 -0.14 14 0.3 15 0.33 16 -0.15 17 -0.15 18 0.14 19 0.43 2 -0.9 20 -0.14 21 0.91 22 -0.14 23 0.08 24 0.08 25 -0.15 26 0.11 27 0.66 28 0.71 3 -0.53 32 0.06 35 0.15 36 0.15 38 0.15 39 0.4 4 -0.53 40 0.15 41 0.45 42 0.45 43 0.5 44 0.5 5 -0.65 6 -0.57 7 -0.65 8 -0.57 9 -0.04 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 1 2 21 anion 3 5 6 27 anion 3 7 8 28 anion 5 9 11 12 13 14 rings 6 10 18 19 20 25 26 rings 6 13 14 16 17 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 12 > <PUBCHEM_CONFORMER_ID> 00445ECA00000007 > <PUBCHEM_MMFF94_ENERGY> 82.7347 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.451 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18343584053117420103 10670039 82 18342184388301998116 12107183 9 17836089970213814882 12788726 201 18130499774266764515 13631057 29 18192147325114906607 14739800 52 18271789255923700872 15289351 153 18271239522286976848 17809404 112 16225765182038341747 20511986 3 18341322306544910813 21033648 144 18186802465610022375 21033648 29 16588309333056008365 21709351 56 18339925905123022342 21864079 5 18341058397904884347 245318 6 17680448915657047540 24771293 8 18268419154502349626 25147074 1 18341607058723541075 268830 7 18263363603588113817 2838139 119 18272375308485445204 335352 9 18335986463453020532 392239 28 18190198951470037123 474 4 18260269689563121034 5104073 3 18187654569788692730 5895379 119 18127972997255342930 6328613 192 18043543913932397876 633830 44 18338525144325970630 6371009 1 18337944705803984868 7495541 125 15626218056990640990 > <PUBCHEM_SHAPE_MULTIPOLES> 519.31 13.11 3.68 1.48 0.67 1.14 -0.06 6.24 -3.82 0.79 1.48 -1.79 -0.39 -3.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 1135.914 > <PUBCHEM_SHAPE_VOLUME> 280.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023130: Betanidin
