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Showing structure for FDB016917 (Coriandrone B)
131752232 -OEChem-03252303043D 41 43 0 1 0 0 0 0 0999 V2000 -1.0350 -1.4933 0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 -0.6218 -1.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -1.5040 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 3.3323 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -2.6571 -0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -1.4876 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 -0.3758 -0.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5827 0.9949 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 0.9311 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -0.2894 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 -0.3052 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 0.9023 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 -2.8699 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 -1.3610 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 0.8797 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 2.1278 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -0.2737 0.4819 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0273 2.1142 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -1.5877 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 -0.4295 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 3.9737 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 -0.3652 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 1.3596 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 1.7029 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -3.6668 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 -3.0623 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 -2.9661 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 -2.1709 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 -1.3989 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -0.4307 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 0.7403 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 1.8230 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -0.1420 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 3.0511 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 0.0684 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 -0.6327 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 0.4691 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5528 -1.2822 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 4.8474 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 4.3115 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 3.3083 1.6990 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 7 1 0 0 0 0 2 35 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752232 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 4 8 5 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.36 10 0.08 11 0.09 12 -0.14 15 0.14 16 0.08 17 0.28 18 -0.15 19 0.63 2 -0.68 21 0.28 3 -0.43 34 0.15 35 0.4 4 -0.36 5 -0.57 6 0.28 7 0.28 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 3 6 13 14 hydrophobe 6 1 6 7 8 9 10 rings 6 3 11 12 15 17 19 rings 6 9 10 11 12 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 4 > <PUBCHEM_CONFORMER_ID> 07DA612800000001 > <PUBCHEM_MMFF94_ENERGY> 79.2896 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.737 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18196629841343225810 10366900 7 18201141175330891896 10411042 1 18266459991219642934 104564 63 18340213998718305724 10616163 171 18410294675281525310 10906281 52 18338808822805338637 10967382 1 17905892830980571284 11578080 2 17202173318936561233 11582403 64 15883984471046439245 12403259 226 18046341113624089455 12553582 1 18338813289317800356 12730499 353 16746491432159260861 12788726 201 18266726996641177929 13027679 85 18409731798369116653 13140716 1 18338803415256922648 13583140 156 14117520909068255534 138480 1 15528269828592768705 14081887 123 18341035333972709728 14178342 30 18265329496240625576 14223421 5 18340771442681662176 14790565 3 17543651067474042301 15196674 1 18336546126807062934 15475509 84 17978262601249643881 16945 1 18338245872667080012 18927931 339 18409735028390420590 19433438 48 18129108972981804027 19591789 44 16894845825758838532 200 152 18201992261665759143 20510252 161 18198058067148489721 21029758 11 18411971473574404525 21041028 32 18336845176863997121 21197605 99 17836385761282654073 21267235 1 18408612473767170734 21501502 16 18122059806678281502 21731228 192 17763194544026218769 221490 88 17973728270182132251 2334 1 18193843875275843708 23402539 116 18339348695667071188 23463225 33 18335422413006847564 23557571 272 18201160932423247988 23558518 356 18119254956299102328 23559900 14 18409719686788416096 238 59 17761746844031989599 2748010 2 18265612276265083828 3091708 16 8989727465288948088 335352 9 18408884001430423053 34934 24 18336820910008688879 350125 39 16680918272079577768 5104073 3 18336827584588093984 58807428 26 17544193779350901144 6438718 38 17917153780296868565 7364860 26 17907016536201570481 81228 2 18262807237424353633 8809292 202 18186522124198631563 9709674 26 18340206263656350590 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 6.6 3.66 1.01 5.83 2.92 0.25 -3.5 0.51 -1.96 0.54 -0.79 -0.12 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 871.006 > <PUBCHEM_SHAPE_VOLUME> 220.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016917 (Coriandrone B)
