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Showing structure for CHEM024672: Demethylcalabaxanthone
509270 -OEChem-09042103023D 50 53 0 0 0 0 0 0 0999 V2000 -4.5511 -0.8667 0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 -2.3555 0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 2.2797 -0.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.3408 -0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.7855 -0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5756 0.1371 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 0.7607 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 -0.5253 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 -0.0118 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -1.2944 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 1.5197 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 1.0185 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 -0.9138 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -1.5507 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 1.8186 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 0.2354 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 0.2048 1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5147 -0.3814 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -0.7772 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -2.1452 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 0.5159 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -1.8844 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -3.2498 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -3.1184 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 1.3433 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 2.6854 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 3.4490 1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 3.5513 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8360 2.3058 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -2.5502 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 2.8341 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6664 0.5318 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1825 0.8929 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7031 -0.7852 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8902 -1.3812 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3741 0.2809 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9837 -0.4805 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 0.3156 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 1.0487 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -4.2157 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -3.9830 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 0.7788 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 2.6622 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -0.9188 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 2.7774 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 4.0546 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 4.1108 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 3.0269 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 4.0080 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 4.3575 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 16 2 0 0 0 0 5 22 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 29 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 509270 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 5 3 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.36 10 0.08 11 -0.29 12 0.08 13 0.09 14 -0.15 15 -0.18 16 0.4 19 -0.14 2 -0.17 20 0.08 21 0.28 22 0.08 23 -0.15 24 -0.15 25 -0.29 26 -0.28 27 0.14 28 0.14 29 0.15 3 -0.53 30 0.15 31 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 -0.53 6 0.42 7 0.03 8 0.08 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 26 27 28 hydrophobe 3 6 17 18 hydrophobe 6 1 6 7 8 11 15 rings 6 13 19 20 22 23 24 rings 6 2 9 10 13 16 20 rings 6 7 8 9 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 36 > <PUBCHEM_CONFORMER_ID> 0007C55600000001 > <PUBCHEM_MMFF94_ENERGY> 97.3428 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.907 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18336271245238778396 10411042 1 17977666408028726606 10835480 77 18335132065103139453 11112241 14 17201065156907430848 11578080 2 17559660914261550474 12107183 9 17401770718527457627 12166972 35 18130223736312625178 12236239 1 18131351895820339647 12403259 226 17973158431554329422 12403259 415 18260263019157378293 12730499 353 18409738373826604594 12788726 201 17203339870714180881 12925494 130 18193270793991307137 13140716 1 18335415794737044802 13533116 47 18412829070757757036 13955234 65 18411135805966772258 146900 427 18271813418945717745 14790565 3 17975984472522178828 14849402 71 18410294718737821360 15196674 1 18262802852779468831 15927050 60 18268710700823629398 17844677 252 18340492162433662061 1813 80 16660371359294516311 18681886 176 18270393876847764690 1979834 28 18260552268041134564 21033648 29 17458335322168035391 21049683 271 18263372413246513910 21130935 74 18411145732279830051 21133410 127 17895754127257186644 21267235 1 18263374594067241023 21452121 103 18410849980393451088 21792934 111 18335135355016316017 21859007 373 17532630370233255413 22122407 14 18058184851405472713 22149856 69 18190482570479096441 22182313 1 17895460454303211981 23559900 14 18335702728500669868 239999 70 18272093760351957078 3178227 256 18409737223181921642 335352 9 18408606942493054086 3411729 13 18409443730870684608 34797466 226 17632304492626055829 350125 39 18335986376799371660 4073 2 17968107429539430123 4093350 32 17275111622004426700 4340502 62 18411136973865358988 5104073 3 18262241010953945321 5265222 85 17832995214877229668 53794403 172 18335146448779685332 59755656 215 18407763629721412238 6036956 94 16749024208379710669 67856867 119 18411976940598228323 7808743 9 17760369195113593412 9896288 288 17543619195470129530 9981440 41 18192988447050872250 > <PUBCHEM_SHAPE_MULTIPOLES> 546.88 13.96 3.88 0.97 14.23 0.75 -0.27 4.67 -1.76 -7.3 -0.65 0.01 0.53 1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1215.338 > <PUBCHEM_SHAPE_VOLUME> 292.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024672: Demethylcalabaxanthone
