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Showing structure for CHEM025291: Heliannone C
10636929 -OEChem-09042103413D 35 37 0 1 0 0 0 0 0999 V2000 0.1489 -0.3775 -0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -2.4167 0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 3.5127 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -1.9318 0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0933 -0.9279 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 0.7051 0.3902 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4178 1.9654 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.2689 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 1.2387 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -0.0674 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 2.3529 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -1.1371 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 1.4811 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 0.1727 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 -0.0369 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7432 -0.8974 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.4089 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -0.2301 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9795 -0.4396 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 -0.5361 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 -3.1077 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 0.8994 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 2.7913 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 1.8189 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 2.4891 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 0.4076 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 0.0204 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 0.6056 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9163 -0.3033 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 -0.6776 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 -1.5774 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -2.5914 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -4.1106 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -3.2004 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2777 -1.0985 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10636929 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 2 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 0.08 11 0.42 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 35 0.45 4 -0.53 5 -0.53 6 0.42 7 0.06 8 -0.14 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 9 10 11 rings 6 8 14 15 18 19 20 rings 6 9 10 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 18 > <PUBCHEM_CONFORMER_ID> 00A24E8100000001 > <PUBCHEM_MMFF94_ENERGY> 69.7397 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.633 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410011061569213796 11471102 20 18335702783818578736 11796584 16 16298381349189004890 12107183 9 17553498976848801643 12236239 1 17917433155260944017 12363563 72 18188496765609588050 12553582 1 18411422773984776726 12596602 18 17275384334978906291 12895836 83 12246247914082014674 13134695 92 18335417989017050676 13140716 1 18121779693037684784 13464513 79 18342460331318217550 13533116 47 18341334513258229937 13544653 18 18261395515986170708 13836976 161 18337112375115954892 13862211 1 18337107874528772818 14251717 144 18410854386570960620 14386348 63 17676489458357478099 14790565 3 18048324637175724332 14844126 61 16389302941987289002 14848160 33 18261390018533747843 14863182 85 18411145727473081846 15196674 1 18409165476544614528 15375462 189 17988922262594588099 15635459 17 18260268533900738891 15848702 151 18409451375859496305 16719943 64 14736774250351815471 17138139 8 17269167838223011975 17357779 13 18041549287247055957 17818456 19 17558004852788116769 1813 80 18270694077327322700 18222031 100 18412262822459187610 200 152 18342453751396535129 20028762 73 18202559579691338630 20645477 70 18261388992178813333 20739085 24 18410303492902462800 21197605 99 17976832200720329747 21267235 1 18411705365821919230 21285901 2 17967244283041585685 21641784 216 17895774906498231844 221357 26 18187635908799453861 221490 88 18117282664541472051 2255824 54 18340210807362601420 23402539 116 18337387124226789738 23557571 272 16950274105575116381 23559900 14 18335698403595404913 2748010 2 18193550069843730196 2871803 45 18186800249359184282 3060560 45 18339928216079100156 33824 294 18409445908060283922 46194498 28 17676485107439725733 465052 167 18410296925438492351 474 4 18195809797792822273 5104073 3 18267013973734635504 602551 16 15338827724891402743 6443956 14 18408605833626483516 8272917 22 18411423929531374549 9709674 26 18336835203786619619 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 9.94 2.77 0.98 9.23 0.18 -0.04 -3.9 -0.85 -3.38 0.69 0.89 -0.14 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 886.701 > <PUBCHEM_SHAPE_VOLUME> 216.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025291: Heliannone C
