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Showing structure for CHEM017081: Cinoxate
7696 -OEChem-10091912093D 36 36 0 0 0 0 0 0 0999 V2000 -5.0638 0.7655 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 -0.7262 -0.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 1.4689 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -2.6406 0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 -0.3798 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -1.3553 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -0.5091 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0239 1.7264 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -1.2377 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 0.8843 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 0.8203 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -1.2024 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 -0.5730 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 1.5489 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9663 2.9173 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -0.6786 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -1.4918 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 0.6629 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0597 -0.8550 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8492 -0.0670 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -2.2530 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 -1.6305 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8053 2.0499 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0263 1.2847 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -2.3244 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 1.4936 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -2.2271 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -1.2001 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 2.6346 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 3.3637 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1710 2.6099 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6947 3.6788 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 0.3261 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 1.3426 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 0.0930 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 0.0218 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 2 3 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 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 M END > <PUBCHEM_COMPOUND_CID> 7696 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 78 17 35 50 3 39 26 67 23 13 40 57 64 10 42 65 71 8 27 55 32 80 76 84 24 18 46 82 25 54 29 22 83 66 34 74 70 69 51 49 52 19 30 14 68 36 20 12 38 5 60 72 77 11 44 73 75 79 86 37 47 16 59 6 4 2 56 21 63 15 33 81 7 85 43 48 9 53 28 45 62 31 58 61 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.56 10 -0.15 11 0.08 12 -0.18 13 -0.15 14 -0.15 16 -0.14 17 0.71 18 0.28 2 -0.43 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 33 0.15 4 -0.57 5 0.28 6 0.28 7 0.03 8 0.28 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 7 9 10 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001E1000000001 > <PUBCHEM_MMFF94_ENERGY> 49.3664 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 9583519781960078374 10730089 173 18272089388117395385 11089746 13 18342450491305224492 117890 112 18410854369412261958 12107183 9 18192141603622162011 12670543 26 18273501173921597998 13073987 5 18334575758999920763 13167372 99 18410572860123383216 13785724 45 17689147920553580562 15048467 5 18407758148905344366 15183329 4 18410569574278092905 15501527 16 18409168805613338635 15778101 99 18411140234325622959 17780758 139 11819270045525655943 17844677 252 18264496250777977515 17959699 21 18412261761465161113 18222031 100 13542465362974938882 20281389 69 18113897122701103117 20526848 3 18409169892034790965 20621476 66 18411704262052325361 20645477 56 17895185636388815511 20645477 70 18343867710666082662 21054139 6 11384117436038036124 21421861 104 17677316226898836794 22289505 5 18202846556725999720 23402539 116 18272646895904017878 23402655 69 18413103987425005822 270888 7 18338516319080735265 2838139 119 18342735247510693029 29717793 49 17775011189517193086 3545911 37 18336264651593326170 465052 167 10809337828850354280 49783359 22 8862942784227676239 5104073 3 17967246511676295627 59124914 9 18408602556571295881 6328613 192 18334861662140602700 633830 44 18339073801235041903 636775 72 18341045341400380072 7062679 6 18409452475149928941 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 17.31 2.45 0.69 5.48 0.64 0 12.15 1.22 3.39 -0.4 0.31 0.02 -0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 698.603 > <PUBCHEM_SHAPE_VOLUME> 204.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017081: Cinoxate
