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Showing structure for CDB006270 (Spirodiclofen)
177863 -OEChem-12292200183D 51 53 0 0 0 0 0 0 0999 V2000 -2.0370 -1.6633 2.4768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2742 0.3219 -0.1699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -2.4525 -0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 0.8773 0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -3.4719 -0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 1.5724 -1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -1.1421 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -0.5477 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -1.2891 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 -1.3130 -1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 -2.0489 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -1.4238 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 -0.4233 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 -1.1810 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -2.4970 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 3.2372 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8952 -0.8280 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 1.8170 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 3.4884 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 4.2653 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 3.3868 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 -1.0042 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 -0.2895 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 3.3106 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 -0.6503 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 0.0646 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 -0.1158 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 -0.5780 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 0.4963 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -0.2980 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -1.8282 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 -0.8071 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 -2.3177 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 -3.0952 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 -2.0576 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 -2.0247 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 -0.4259 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 4.5071 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 2.8141 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 5.2903 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 4.1556 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 4.1430 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 4.4093 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 2.7123 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 3.1484 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 -0.1409 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 3.9804 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 3.5428 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 2.2843 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -0.7898 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 0.4802 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 15 2 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 177863 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 36 35 23 29 24 31 37 32 10 19 28 9 34 8 25 14 20 27 5 30 33 21 22 26 7 16 13 15 18 17 6 3 4 12 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.18 13 -0.06 14 -0.01 15 0.71 16 0.06 17 0.03 18 0.66 2 -0.18 22 0.18 23 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.43 4 -0.23 46 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 24 hydrophobe 1 5 acceptor 1 6 acceptor 3 16 20 21 hydrophobe 5 3 7 13 14 15 rings 6 17 22 23 25 26 27 rings 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 0002B6C700000001 > <PUBCHEM_MMFF94_ENERGY> 60.292 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.53 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 18272087177163669241 10165383 225 17400397883876698633 104564 63 18195813963831341412 10906281 52 18191888746407533323 10930396 42 18121746575141049626 1100329 8 18340201985505102126 12156800 1 17611994154750603417 12160290 23 17761797069216154308 12236239 1 17131829829430633415 12293681 4 18262246517202180371 12507560 18 17749390313305200051 12553582 1 18266476329358931699 12788726 201 18044934576343470938 13134695 92 18335415768523668151 13140716 1 18338795731634451827 133893 2 17975668891267569406 13583140 156 18115309006641499803 13899415 154 18410022013298092359 13911987 19 18336563658679495310 14347329 18 16227431986232578389 14955137 171 18339938064070474607 15230672 131 17612881809392421452 15238133 3 18263372395560463149 15420108 30 17841977069507805508 1601671 61 18339925896554251407 17138139 8 17259013491763685357 17357779 13 18199738168075637637 17980427 23 17845947238307578737 1813 80 18202009785047781486 18785283 64 18263932192928657233 20600515 1 18131351916852240082 20642791 105 17899684666650907476 20642791 35 18341053021170507500 20739085 24 18411147926132489665 21033648 29 17488727979406850723 21041028 32 18411420575151710949 21285901 2 17987526905240948454 21524375 3 17476081696757713812 21641784 216 18118138982431271644 23175994 123 18409453548833561607 23419403 2 18043502011423979132 23558518 356 17541662712131555434 23559900 14 17531530987997653959 249057 3 18343011187313646863 283562 15 18194688060067673614 3411729 13 18264764535952723288 34934 24 18338799035070652302 469060 322 18267874873605381217 495365 180 18339359777421289749 5171179 24 18130494267723481368 5265222 85 17396998224078772340 5895379 119 16987462840096118977 70251023 43 17767129700769864303 7164475 11 18048315544608074150 7495541 125 18187088377588792283 81228 2 17975984158814804056 > <PUBCHEM_SHAPE_MULTIPOLES> 535.91 8.54 4.68 1.56 7.2 5.59 -0.41 -3.3 0.12 -3.73 -0.3 0.24 -0.32 0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 1124.583 > <PUBCHEM_SHAPE_VOLUME> 304.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006270 (Spirodiclofen)
