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Showing structure for CHEM010604: Pyridine, 4,4'-(1,3-propanediyl)bis-
85631 -OEChem-10091910063D 41 42 0 0 0 0 0 0 0999 V2000 -5.0658 -0.8994 -0.2667 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -0.8770 -0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 0.4692 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 0.4489 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 1.1564 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 1.1446 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 0.4346 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 1.2207 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 -0.9891 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -0.9897 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 1.2278 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 0.4750 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -1.6476 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -1.6521 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0444 0.4776 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 0.4742 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 0.4131 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 1.1956 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 2.1947 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 1.1876 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 2.1820 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -0.5812 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 0.3699 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 2.2281 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 1.3424 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 -1.0402 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 -1.5843 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -0.9993 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 -1.6056 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 2.2180 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 1.3912 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 0.4750 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 1.0049 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 -2.6618 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 -1.7453 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -1.7900 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -2.6501 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9181 1.0291 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1254 0.4376 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -1.3633 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9306 -1.3452 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 40 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 41 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 17 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 7 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 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85631 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 11 18 19 13 9 17 7 4 16 10 8 2 6 5 14 3 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.9 12 0.27 13 0.27 14 0.27 15 0.27 2 -0.9 40 0.36 41 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 1 donor 1 2 cation 1 2 donor 6 1 3 8 9 12 13 rings 6 2 4 10 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00014E7F00000001 > <PUBCHEM_MMFF94_ENERGY> 3.8329 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 17821730520554801725 11128504 68 16660372488818160814 11287383 113 18408604781638778440 12107183 9 17692536610972930552 12555020 224 18410282628352207399 12596602 18 16200146629372241002 12815109 37 18410011035203317579 13167823 11 18411135839909434410 14123238 8 18408322193933124652 14251731 8 18409448059881025789 14251764 18 18202006543133241963 14252887 29 17275394187902785044 15196674 1 18411138038917028119 15242433 33 18410294713492969852 15352361 1 18410012143310154693 17834072 33 18410294735205423612 17834072 8 18187076244485087637 17834074 16 18411138038922192442 17844677 252 18411706482149880569 1813 80 17240485801231726604 18186145 218 15936412277234040373 19141452 34 18410013239101776271 200 152 18273777150902358737 20281475 54 18410576188485933493 20374829 77 18334009480166620379 20645477 70 18412263896359540094 21250096 35 18343582936473382832 21267235 1 18410582785550185039 221490 88 18262807404880235352 22485316 2 18410292505895707904 23402539 116 17894343376021876388 23557571 272 17603579708179604780 23559900 14 18341042008368160001 239999 70 18272656740770842142 26918003 58 18273213084167750208 2871803 45 18259981561444925986 300161 21 18410848863137789305 3004659 81 18334295345085288562 3268164 11 16443337650838614605 33824 294 18408884015069997418 42 15 18412827979777963669 4214541 1 18410856529849766833 4921388 177 16588597508076485499 5104073 3 18412825780675496745 542803 24 16877947130871891172 559249 180 18336260137893674651 57483677 66 18410854356321579723 77779 3 18410575088958273585 9709674 26 18262242234497547115 > <PUBCHEM_SHAPE_MULTIPOLES> 298.73 12.9 1.66 0.66 0.03 0.39 -0.01 2.4 -0.17 -0.01 0.04 0 -0.01 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 584.843 > <PUBCHEM_SHAPE_VOLUME> 172.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010604: Pyridine, 4,4'-(1,3-propanediyl)bis-
