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Showing structure for CHEM024815: Myricanol
5319978 -OEChem-10221923313D 52 54 0 1 0 0 0 0 0999 V2000 4.7815 -1.3465 -0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 1.9264 0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 -2.7672 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 -0.2545 0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 3.1919 -1.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -2.7845 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -1.3267 0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6132 -3.0066 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -0.4500 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -3.3482 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 -3.2478 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 1.0799 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -1.8707 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 1.7349 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 0.5497 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 1.5419 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -0.7272 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 1.1327 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -1.6905 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 0.7124 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -0.4062 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 2.9318 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 2.7340 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 3.4411 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 2.2261 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 0.0240 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -3.0877 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -3.4639 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 -0.8881 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 -2.1397 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -3.8540 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -0.7367 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 -0.6566 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -4.3823 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -2.7340 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -3.9127 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -3.6374 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.2607 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 1.5849 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -0.8248 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 0.2305 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 3.4652 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -1.8390 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 4.3685 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2181 -2.4569 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 4.0241 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 2.1896 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 1.5303 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 3.2387 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 0.9839 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 0.0818 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 -0.7739 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 43 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 45 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5319978 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 7 9 2 5 8 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.68 11 0.14 12 0.14 13 -0.14 14 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.08 24 -0.15 25 0.28 26 0.28 3 -0.53 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 45 0.45 46 0.45 5 -0.53 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 13 15 17 19 20 21 rings 6 14 16 18 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 8 > <PUBCHEM_CONFORMER_ID> 00512D2A00000001 > <PUBCHEM_MMFF94_ENERGY> 110.7479 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.602 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 17761773266633883454 10708813 3 18342464685998084274 10967382 1 18410851053761001326 1100329 8 18411702123000609711 11513181 2 17917434280342572654 11578080 2 17169822263668948031 12035758 1 17688028613674264201 12156800 1 13821736652042636346 12403259 327 17203322381317135856 12422481 6 18265351529650117225 12553582 1 18336254666179244494 12788726 201 17259628569285985270 13122387 1 18410285913579961410 13140716 1 18339071722048442106 13402501 40 18270400460995407382 13533116 47 18201434800738603329 14020679 6 17968392190535407291 14117953 113 18338224990773522518 14178342 30 17619613018727248104 14790565 3 17902516218188274956 15420108 30 17553208701442331793 17349148 13 18201719561586828533 17492 89 18265336303268365787 17818456 19 18202571670092120905 1813 80 17603585223060089324 19591789 44 18267867181688082246 20739085 24 18263662739175466241 23559900 14 18411977000806872425 238 59 11574090467038644774 2748010 2 17834099863052808604 3380486 145 17760662373316659377 338550 245 18265333000385377862 3493558 16 17340691799769955769 350125 39 18341056207693356329 463206 1 17694771222412639919 6287921 2 18343026605354948882 7064713 232 18128241467144778506 7097593 13 18266738167582043672 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 7.59 4.9 1.18 2.12 0.59 0.19 1.56 1.72 -1.92 -1.21 0.01 -0.66 -0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1074.583 > <PUBCHEM_SHAPE_VOLUME> 281.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024815: Myricanol
