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Showing structure for FDB010698 (Dulxanthone D)
10405091 -OEChem-09042104523D 43 45 0 0 0 0 0 0 0999 V2000 -1.5618 -2.0154 -0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 -1.3073 0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 1.7367 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 -3.7799 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 2.6364 0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 -0.5249 -0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -0.5227 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -0.3549 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -1.7736 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 0.9616 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 0.6138 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 0.3343 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -1.4502 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 -0.9666 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -2.8663 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -2.7037 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 1.7635 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 1.3504 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 -1.2542 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 3.1027 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 1.0569 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -0.2427 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 3.8402 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 3.9931 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 -1.6274 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 1.5025 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 0.7794 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -3.8420 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 1.1805 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 -2.2658 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1003 1.8464 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 3.1517 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 4.5077 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 4.4368 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 3.4814 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 4.7814 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 4.4724 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 -4.5606 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -1.5061 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -2.6470 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 -0.9437 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 2.7254 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5775 0.2892 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 11 2 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 18 1 0 0 0 0 5 42 1 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10405091 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 5 1 9 10 8 11 6 2 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.17 10 0.28 11 0.4 12 0.09 13 0.08 14 0.08 15 -0.15 16 0.08 17 -0.29 18 0.08 19 -0.15 2 -0.36 20 -0.28 21 -0.15 22 0.08 23 0.14 24 0.14 25 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 38 0.45 4 -0.53 42 0.45 43 0.45 5 -0.53 6 -0.53 7 0.09 8 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 3 20 23 24 hydrophobe 6 1 7 9 11 12 14 rings 6 12 14 18 19 21 22 rings 6 7 8 9 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 135 > <PUBCHEM_CONFORMER_ID> 009EC4E300000004 > <PUBCHEM_MMFF94_ENERGY> 86.5505 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.803 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18123185693236979498 10498660 4 18123471845627760605 10967382 1 18340765919026957954 1100329 8 18411132576114558986 12173636 292 17834673073477501940 12403259 226 18190736436604434397 12403260 363 18411694366457867681 12788726 201 17560534958050786833 13140716 1 18265884942512069850 13583140 156 17458614593409934595 138480 1 18339359661003576648 14114211 68 18118990193230629461 14790565 3 17761783162497165345 14955137 171 17979104628743933618 15196674 1 18125999369488693219 1601671 61 18267303140971392130 17980427 23 17912614043151760144 18681886 176 18342450431334399298 18785283 64 18334015025164597710 19591789 44 17329714734954669675 21267235 1 18342742884358424423 21709351 56 18338227168517029421 221490 88 18410016533104835323 22149856 69 18342184423252366235 2255824 54 18409448089940645450 23366157 5 18261109660142954667 23559900 14 18340759386555579265 25147074 1 18130796638053274833 335352 9 17765713525428853199 350125 39 18411136939421185656 394222 165 17970052560198077248 4409770 3 16892854026222079284 474 4 18261107529849556400 5104073 3 18127124165647087355 5312544 6 18337951311093797549 6287921 2 18407761451735383733 67856867 119 18338507638081177777 7364860 26 18411135857537774536 84936 182 18270120244090725696 9709674 26 18410856525839844203 9981440 41 17976252757801354368 9999458 23 18334010601190534214 > <PUBCHEM_SHAPE_MULTIPOLES> 479.27 9.05 4.7 0.89 8.81 1.74 0.16 1.17 1.8 -6.49 0.67 -0.55 0.59 -1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1055.516 > <PUBCHEM_SHAPE_VOLUME> 258.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010698 (Dulxanthone D)
