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Showing structure for CHEM020844: Cinnamedrine
5370611 -OEChem-10091915083D 44 45 0 1 0 0 0 0 0999 V2000 -2.9643 1.2964 -1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 2.7878 -0.0020 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4051 1.5072 0.4980 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8858 0.6433 -0.6897 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5236 1.8066 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 2.5583 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 -0.7245 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 3.5875 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.7827 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 -0.8865 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 1.8287 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -3.0432 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 -2.1471 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 0.6378 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 -3.2254 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -0.1084 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 0.1833 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 -1.0886 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -0.5232 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -1.7951 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -1.5124 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 0.9466 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.4484 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 2.3148 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 2.4199 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9816 0.8878 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 3.5362 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 2.1135 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 3.0223 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 4.0635 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 4.4281 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -1.6518 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4395 -0.0654 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 2.3478 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 2.1776 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -3.8825 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 -2.2890 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 0.1635 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 -4.2065 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 0.9274 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -1.3198 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -0.3074 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 -2.5655 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -2.0636 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 2 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5370611 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 37 15 39 24 30 38 25 26 18 23 41 11 35 9 10 49 36 3 19 8 40 42 29 5 4 31 46 13 32 16 6 2 28 50 45 17 43 34 51 1 44 48 7 12 27 22 21 20 14 33 47 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.68 10 -0.15 11 -0.29 12 -0.15 13 -0.15 14 -0.18 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 3 0.27 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 0.42 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 6 0.41 7 -0.14 8 0.27 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 cation 6 16 17 18 19 20 21 rings 6 7 9 10 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0051F2F300000025 > <PUBCHEM_MMFF94_ENERGY> 67.0207 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17916853631007771340 1100329 8 18340780277698844545 11370993 144 17416970521994013842 11578080 2 17605252138348481956 12363563 72 18409735100882443254 12422481 6 18055947375312857691 12506688 2 18194688296032204285 12523318 42 18119223122703254904 12553582 1 18198630023558458822 12596599 1 18409170982961323768 12633257 1 18340504347266358863 12788726 201 18336841852379688842 13140716 1 18412547621566771872 13533116 47 17906740559506191939 138480 1 15527709073288222165 14081887 123 18341039710686867338 14178342 30 18269281179310985630 14251757 5 18260844712723034806 14863182 85 16676695039680582351 14866123 147 18339647737861856283 15352361 1 18337390538615286462 20291156 8 18335139842607929934 20403669 9 18410011065273967703 20600515 1 18341901735992746916 20775530 9 18263927807297861566 21421861 104 18051707821226065409 21650355 55 18341613681078431873 23184049 29 18337954613765340652 23557571 272 18412255147479392946 23559900 14 18412255126284377764 3004659 81 18114183068427714654 3027735 51 18049424955992945677 345986 75 17770524202612717147 56633871 153 18340781398480087067 602551 16 18267303136982256562 6433294 58 17543637885897378307 9709674 26 18129097823578694966 > <PUBCHEM_SHAPE_MULTIPOLES> 421.32 9.25 4.12 1.24 8 1.06 0.12 -8.24 1.48 -3.23 0.67 0.46 0.45 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 883.218 > <PUBCHEM_SHAPE_VOLUME> 238.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020844: Cinnamedrine
