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Showing structure for CHEM009272: Triethyleneglycol dimethacrylate
7979 -OEChem-09292103343D 42 41 0 0 0 0 0 0 0999 V2000 1.3902 -2.5404 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 -2.5393 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -0.0793 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 -0.0859 -0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 1.3030 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 1.3034 0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -3.6982 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -3.6985 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -2.4764 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -2.4758 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -1.2239 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 -1.2233 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 1.1256 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 1.1261 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 2.2148 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 2.2154 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 2.0436 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 2.0444 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 3.3319 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 3.3327 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -4.5986 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -3.6765 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -4.5985 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -3.6765 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 -2.4373 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -3.3629 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -2.4371 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 -3.3622 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 -1.2494 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -1.1539 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 -1.2517 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -1.1568 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 1.2692 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 1.7531 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 2.9681 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 1.2682 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 1.7558 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 2.9682 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 4.1619 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 3.4512 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 4.1628 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 3.4521 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7979 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 74 4 20 22 51 59 18 28 43 69 60 62 2 45 36 21 16 80 39 64 31 44 6 9 72 78 55 33 84 5 77 71 47 76 17 12 75 35 50 68 65 40 57 26 81 53 32 13 30 15 56 54 42 11 7 63 48 79 52 46 38 3 41 34 82 66 14 70 85 37 58 27 61 19 49 29 10 25 67 73 24 23 83 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.71 14 0.71 15 -0.12 16 -0.12 17 0.14 18 0.14 19 -0.3 2 -0.56 20 -0.3 3 -0.43 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001F2B00000001 > <PUBCHEM_MMFF94_ENERGY> 34.9473 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.303 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17760923343908385294 10616163 171 18338238279159645277 11211813 163 18118146855892718284 12038231 1 18194400228085437351 12539773 59 17487069005259982175 12633257 1 18339359639338790539 13122387 1 17906449931040764326 13422730 73 17177946529305900645 13773456 30 18119214403266308773 14466204 15 18337099065509047330 14940714 1 9269809360698081281 17093844 170 17979626059259235624 19930381 70 18050285865181476521 20621476 13 17472128480220557413 22113638 7 17907004080632972678 238 59 17612556000917865983 3524813 1 17410214336310472090 > <PUBCHEM_SHAPE_MULTIPOLES> 376.37 7.08 5.9 0.99 0 2.79 0 -1.92 0 0 0 0 -0.66 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 722.747 > <PUBCHEM_SHAPE_VOLUME> 229 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009272: Triethyleneglycol dimethacrylate
