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Showing structure for CDB005751 (Diphenylpyridine )
42014 -OEChem-12282221483D 31 33 0 0 0 0 0 0 0999 V2000 1.2572 -2.0161 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -0.6857 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 0.0023 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -0.6667 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 0.0398 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 0.0196 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -2.0756 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 0.3306 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 0.3367 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.3539 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 0.3509 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -2.6872 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 0.9935 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 0.9995 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 1.0167 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 1.0136 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9284 1.3279 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 1.3464 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 1.1265 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 -2.6766 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 0.0772 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 0.0882 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 0.1037 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 0.0983 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -3.7688 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 1.2493 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 1.2601 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 1.2759 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7714 1.2704 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 1.8440 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8607 1.8624 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 19 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 14 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42014 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.62 10 -0.15 11 -0.15 12 0.16 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 4 0.31 5 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 6 1 2 4 5 7 12 rings 6 3 8 9 13 14 17 rings 6 6 10 11 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000A41E00000001 > <PUBCHEM_MMFF94_ENERGY> 62.3775 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18342455954234918025 10670039 82 18336560308937488988 11370993 144 14996828936280936584 11552529 35 15720249450817409320 12363563 72 9511461138647259207 12390115 104 18340219577627524731 12403259 118 17531246192452100149 12596602 18 15864072078469371265 12633257 1 15430040984485711364 12670546 177 15769776853185206081 12707595 3 10375864177907690055 12788726 201 17756143741240897962 12892183 10 15647051555762865825 13544653 18 8286199439892308078 13583140 156 16081357588014464687 13675066 3 17095234817971321072 1420 369 8142085359796792737 14252887 29 10953460743371967396 14341114 176 15791732983990488004 14848178 96 18272929457718801864 15188451 53 13623819370981198889 15342168 16 18408891707155737205 15342816 4 10087648108893447640 15885798 251 8718827600156838671 1741750 31 18412545443976258770 17834072 32 18336548325762117084 1798214 20 12175625057636904044 1798214 55 18410857659235917348 1813 80 17339287709961916399 18186145 218 18202004321701518628 18222031 100 7853569106416231521 19784866 170 17894634729438899724 19784866 34 18342455924359778187 19862831 5 17203612570687290835 200 152 12319743574259465356 20374829 77 9871752382013435137 204376 136 18408322185607044643 20645477 56 18335140925097885812 20671657 53 10735872868060300131 21065199 12 15647048248580136077 21499 59 18412823564889349455 21713013 43 13758063113323576317 22079108 93 18272377494649984587 22950370 63 9367345980667855405 23402539 116 18059851788210449772 23402655 69 16989131932784677712 23557571 272 17845094145706136158 23559900 14 16299804018625834243 25 1 18272373057315868674 25147074 1 18338497703711734251 3004659 81 13686306746854013484 314173 85 7853577911046551119 32948 21 13614245832753189347 3472631 163 18337674238733333412 350125 39 18193278486229222220 4028521 119 17917712400580175865 42 15 14273737334898820689 4259306 186 11023832764193394852 458136 41 18338806610733845487 474 4 18342737425064347953 4990 188 16988844973182007836 5104073 3 18407759235437567226 5924683 9 16226055547824319577 59755656 520 18342742922422195711 633830 44 18060144206262547389 7808743 9 18191029095955870492 > <PUBCHEM_SHAPE_MULTIPOLES> 365.45 10.62 1.94 1.27 0.24 1.56 0 -7.91 0.01 -0.06 0 0 -0.43 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 810.497 > <PUBCHEM_SHAPE_VOLUME> 193.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005751 (Diphenylpyridine )
