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Showing structure for CHEM031914: 8-Pentanoylneosolaniol
13992184 -OEChem-03252309043D 67 70 0 1 0 0 0 0 0999 V2000 3.1067 0.5988 2.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 2.4881 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -1.6343 0.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 1.0728 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -1.4889 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 1.0581 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 -2.2861 -1.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 -2.6480 -2.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 1.2181 1.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -0.1409 0.7562 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3308 0.9893 1.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5503 0.5403 -0.1318 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0859 1.7879 0.5406 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9241 -0.5517 -0.1623 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9854 1.4570 2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 0.6883 -0.2065 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1872 1.6843 -0.9958 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1898 -1.3040 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 1.1760 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -0.5124 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 1.9638 -0.0222 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1899 2.6527 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 2.7744 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -2.4238 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 3.7615 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 -2.5176 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -3.5111 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 0.7694 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -3.4762 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 -0.1951 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7482 -0.5822 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7340 -1.5258 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8941 -1.8826 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 2.5268 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -0.8355 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 1.0251 3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 2.4874 3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 0.4753 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 1.2406 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -1.0671 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 -1.5730 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -2.2186 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 1.8927 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 0.4177 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 -0.0684 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 -0.9896 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 2.6811 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 3.2834 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 0.3078 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 3.2445 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 4.3259 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 4.4819 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7681 -3.0725 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 -4.1435 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -4.1296 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -2.9446 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -4.2436 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -3.9589 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -1.0916 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 0.2857 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2743 0.3217 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 -1.0599 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1269 -1.0567 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2186 -2.4441 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5387 -2.3814 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5858 -2.5595 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4509 -0.9875 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 49 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 24 2 0 0 0 0 8 26 2 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13992184 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 6 3 8 9 7 2 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.3 10 0.09 11 -0.04 13 0.38 14 0.28 15 -0.05 16 0.28 17 0.42 2 -0.56 20 0.28 21 0.42 22 -0.29 23 -0.28 24 0.66 25 0.14 26 0.66 27 0.06 28 0.66 29 0.06 3 -0.43 30 0.06 36 0.1 37 0.1 4 -0.68 48 0.15 49 0.4 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 33 hydrophobe 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 17 19 21 22 23 rings 8 2 10 11 12 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 00D580F800000001 > <PUBCHEM_MMFF94_ENERGY> 96.0225 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.761 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18130238081772340910 10165383 225 18129381669546612768 11135609 12 18334844040037071026 11578080 2 17130134549513243402 12035758 1 17774145813336450434 12422481 6 18272089401302782991 12553582 1 18189599704748048773 12623949 98 18272380745259973327 12633257 1 16558745728648377237 131258 38 17981311606954754983 13140716 1 18049714415071571176 13383661 66 17842009796975063470 13533116 47 18131634512799603659 13782708 43 18272089349304440703 14117953 113 18337673011052714239 15324884 4 18122876807736690380 16945 1 18265874973929898748 18222031 100 18260265270258343817 19591789 44 18265050232760602670 20028762 73 18201721726314279631 20715895 44 10303810969300818871 23559900 14 18117827807413109261 350125 39 18268711619118059197 563151 74 16772929520193023602 70251023 43 18260271828146033529 81228 2 18195502986777093447 > <PUBCHEM_SHAPE_MULTIPOLES> 626.3 11.9 4.19 1.93 19.92 0.72 0.84 9.98 2.12 -0.74 -1.9 -1.24 -0.63 1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 1318.221 > <PUBCHEM_SHAPE_VOLUME> 347.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031914: 8-Pentanoylneosolaniol
