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Showing structure for CHEM018328: Etofenamate
35375 -OEChem-09292114233D 44 45 0 0 0 0 0 0 0999 V2000 5.2691 -1.3081 0.2169 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 0.1036 1.5358 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -2.0319 1.9063 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 1.6123 0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 3.1416 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6515 1.0371 2.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 3.1582 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -0.8260 0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -1.3193 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -1.0219 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 -0.5697 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -0.9643 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -1.1596 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -2.5737 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -1.2747 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4702 -1.0747 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 0.7441 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 -1.4122 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 2.9402 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -1.4698 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 3.7485 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 -3.0786 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -2.3291 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -1.0984 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 3.8595 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 3.1668 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -0.2364 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 -0.7677 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -3.1918 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -1.3012 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3703 -0.5007 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 2.8810 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 3.4042 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 -1.5653 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -1.6608 -3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 3.7614 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 4.7753 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 -4.0576 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 -2.7228 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 3.8953 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 4.8804 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 3.6890 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 2.1270 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 2.6950 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 17 2 0 0 0 0 7 26 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 35375 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 107 52 44 66 8 94 5 83 78 9 21 56 75 20 91 33 72 101 37 80 41 18 65 30 50 46 76 79 59 24 89 93 29 4 73 85 36 103 6 23 43 70 96 10 48 60 3 14 12 74 88 17 92 32 22 25 49 13 27 31 45 54 104 15 69 62 11 97 26 28 87 58 64 39 55 7 106 67 51 2 61 84 98 71 38 16 35 90 19 105 57 40 77 86 95 53 100 47 63 99 102 42 34 81 68 82 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.34 10 0.1 11 0.09 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 -0.15 19 0.28 2 -0.34 20 -0.15 21 0.28 22 -0.15 23 -0.15 24 1.16 25 0.28 26 0.28 27 0.4 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.43 44 0.4 5 -0.56 6 -0.57 7 -0.68 8 -0.6 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 cation 1 8 donor 6 10 12 13 15 18 20 rings 6 9 11 14 16 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00008A2F00000001 > <PUBCHEM_MMFF94_ENERGY> 76.1053 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.6 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17264723242766227577 10369192 42 17059485379175030920 11578080 2 17532352322872042637 11595378 159 18188496744266743810 12156800 1 16738840171264237661 12633257 1 18341058427811503777 13140716 1 18337967761145485083 133893 2 18044389441840598517 13941206 138 17107917950575122812 14081887 123 18268991977392534914 14117953 113 18341052900763607261 15961568 22 18340766065557213648 16120349 306 17981052121493435208 17980427 23 18273214226871637783 19026451 147 18193832863106453135 19591789 44 16251948234799394143 20905425 154 18270416008297023253 23402539 116 18201144517143028527 23557571 272 17988932140903622903 23559900 14 18059871548785773830 4409770 3 17829034417162684476 469060 322 18339943562351372267 474144 1 18049439541374808964 57091435 65 18123467438970241920 6287921 2 18058750059883631533 7471813 234 18337665420737856006 81228 2 18270696298379666107 90316 7 18335981956724207403 9925002 15 17270862176634404151 > <PUBCHEM_SHAPE_MULTIPOLES> 484.79 8.83 5 1.57 1.59 6.33 0.03 -5.85 2.57 -0.21 -1.49 1.06 -0.2 -2.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 1020.109 > <PUBCHEM_SHAPE_VOLUME> 272.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018328: Etofenamate
