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Showing structure for CHEM019104: 1,3-Bis(4-carboxyphenoxy)propane
68610 -OEChem-10091913543D 39 40 0 0 0 0 0 0 0999 V2000 -1.5406 -2.5046 -0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -2.4922 0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 2.4641 1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 2.3565 -1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 3.4905 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 3.4335 0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 -4.1689 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -3.3216 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -3.3164 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -1.2865 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0748 -1.2943 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -0.2208 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -0.2103 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -1.1302 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -1.1765 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3012 1.1835 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 1.1347 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 1.0184 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 1.0085 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 0.1092 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 0.0423 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 2.4755 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 2.4053 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 -4.8205 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 -4.8058 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -3.9775 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -2.7346 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -2.7287 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 -3.9739 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -0.3456 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -0.3047 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 -1.9484 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 -2.0099 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 1.8428 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 1.8476 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 0.1924 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 0.0953 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1265 3.3396 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 3.2178 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 22 1 0 0 0 0 3 38 1 0 0 0 0 4 23 1 0 0 0 0 4 39 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68610 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 17 29 61 87 3 72 74 5 98 80 39 1 7 32 38 8 12 27 89 58 73 36 76 41 81 19 62 94 79 82 40 86 92 25 67 34 96 85 18 68 21 26 100 47 64 35 48 9 33 55 93 63 45 69 83 51 65 90 56 60 66 70 75 15 11 88 54 71 42 20 78 24 10 84 59 97 44 23 14 43 22 37 57 50 28 46 95 30 99 53 77 13 31 49 6 91 16 52 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.63 23 0.63 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.5 4 -0.65 5 -0.57 6 -0.57 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 22 anion 3 4 6 23 anion 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 00010C0200000002 > <PUBCHEM_MMFF94_ENERGY> 77.367 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.865 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18263072383400499507 10498660 4 18119233202353584606 10670039 82 18046910652463317276 10871710 139 18268145534418916711 10937287 8 18410289224535315063 11059048 146 18341620295264699208 11211813 163 18263943180072744940 11720765 8 17630058057653733078 12100795 323 18188199888964959581 12156800 1 16187555155702914851 12173636 292 18411412955768776407 12633257 1 18190727657554066142 12788726 201 18124576833539390327 128993 33 18410567388097930987 14123250 116 18338227296907098951 14251764 75 18341342114876285401 14713325 29 17903645416898714250 151778 21 18338238137515447329 15961568 22 16683152475845145136 16992727 255 18191609488245819564 17974551 9 15001025643309844413 18785283 64 18121220879248636731 20465049 17 18126019181887830831 20621476 13 18048586032799998381 21315764 21 17980191990226390265 21475661 188 17758109303301577453 21860390 5 17552348883090747119 21864079 5 18410569587104985506 469060 322 16953092312495938499 474 4 18124303914300712567 5048184 11 18411417327765973585 5283173 99 18125444361668326056 54672768 99 18338797797571275704 6287921 2 18261404398242147004 7808743 9 18265898136688097360 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 9.2 5.12 1.21 0.52 1.76 0 -10.83 0.05 -0.22 -0.01 -0.02 -0.24 -0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 933.218 > <PUBCHEM_SHAPE_VOLUME> 244 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019104: 1,3-Bis(4-carboxyphenoxy)propane
