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Showing structure for T3D0194: Bis(2-methoxyethyl) phthalate
36655 -OEChem-10171906353D 33 33 0 0 0 0 0 0 0999 V2000 1.2864 0.5798 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 0.7554 2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -2.3778 -0.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -1.8038 1.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 0.1936 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 -0.0499 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 0.3727 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -0.2712 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 0.9622 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 -0.1181 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 0.7584 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 2.2575 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 0.1045 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 2.4802 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 1.4037 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -1.4866 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 -3.7606 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 1.0807 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -0.6438 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -0.9279 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 0.8069 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -0.5230 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 1.2390 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 -1.1433 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9751 0.6012 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9621 -0.4420 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 3.1004 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -0.7097 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 3.4918 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 1.5779 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -3.9228 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 -4.3416 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -4.0860 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 36655 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 57 89 54 63 97 70 42 91 100 13 3 28 76 88 38 7 41 74 10 35 66 26 48 43 99 64 98 29 8 65 61 30 60 27 62 77 5 12 21 33 14 16 15 11 49 17 19 83 84 55 86 68 79 50 31 44 52 34 58 93 4 92 90 24 36 53 23 73 47 67 95 32 75 56 94 2 87 72 71 22 6 69 40 96 20 59 9 46 51 85 45 37 39 81 80 82 78 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.09 11 0.63 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.63 17 0.28 2 -0.57 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 4 -0.57 7 0.28 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 4 acceptor 1 8 hydrophobe 6 9 10 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00008F2F00000001 > <PUBCHEM_MMFF94_ENERGY> 43.7179 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.299 > <PUBCHEM_SHAPE_FINGERPRINT> 10726558 24 18265612083239462301 10803635 8 18409449142545197806 11127187 94 18342178898795158254 11315181 36 17846501397074737744 116883 192 17764286724761830055 12500047 106 18410007702836294708 12892183 10 9583524200943796924 13675066 3 11097855212202862036 15163728 17 17608362446348058965 15463212 79 18040147423064635658 167882 2 17902227819475901806 16945 1 18193527122033797745 17870717 6 18271819994941334382 200 152 16487253240780046636 20325693 3 18335707121846291676 20645476 183 18186796955008446335 20871999 31 18408037433301171021 22849339 104 18339939172483241566 23402539 116 18410848837399874845 23419403 2 17273121630063824107 23526113 38 17631433717792072792 23557571 272 18195511821746751176 23559900 14 18272081713369546888 27216 239 11458420267216264726 2748010 2 17832962212321101049 298252 57 18041840597514264425 559249 180 18189331274188415618 57003041 14 18056482978512925882 57262259 84 18339360902328435007 81228 2 18049140461991524003 9709674 26 18199456830891516096 > <PUBCHEM_SHAPE_MULTIPOLES> 326.37 8.36 3.01 1.23 17.84 3.06 -0.39 -1.12 4.37 -4.06 0.49 0.32 -0.13 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 667.794 > <PUBCHEM_SHAPE_VOLUME> 189.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0194: Bis(2-methoxyethyl) phthalate