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Showing structure for CHEM029089: delta6-Dehydroferruginol
14165048 -OEChem-09042106423D 49 51 0 1 0 0 0 0 0999 V2000 2.9306 2.3240 0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4799 0.7264 -0.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3548 -0.5487 -0.6524 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8988 -0.6565 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 1.9892 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 0.6928 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 1.8672 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 0.4969 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 0.9485 -2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -1.8153 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 -1.0803 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 -1.7170 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 -0.8063 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -1.9261 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 1.5354 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.0402 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 1.2887 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 0.0050 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 -0.2695 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 -1.2482 1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -0.7659 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 -0.4633 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0956 2.1766 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 2.8901 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 0.6491 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 0.8850 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 1.7687 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 2.7886 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 1.0724 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 1.8514 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 0.1164 -3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 -2.6624 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -2.0809 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 -0.3879 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -1.1164 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 -1.7522 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8238 -1.4900 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 -2.7220 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -2.8511 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 2.5525 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 -2.0462 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 0.6586 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 3.1388 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -0.8913 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 -1.3467 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -2.2480 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -1.7439 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -0.8614 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -0.0621 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14165048 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 8 2 5 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.53 10 -0.29 13 0.03 14 -0.18 15 -0.15 16 -0.15 17 0.08 18 -0.14 19 0.14 2 0.14 3 0.14 32 0.15 39 0.15 40 0.15 41 0.15 43 0.45 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 3 19 20 21 hydrophobe 3 4 11 12 hydrophobe 6 2 3 4 5 6 7 rings 6 2 3 8 10 13 14 rings 6 8 13 15 16 17 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> 3 > <PUBCHEM_CONFORMER_ID> 00D8243800000001 > <PUBCHEM_MMFF94_ENERGY> 70.5383 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.514 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18113904879006150266 10863032 1 18059022661927303147 11640471 11 16486690247507434049 12011746 2 18410859819920887709 12077114 3 18271528593868096745 12251169 10 18343868826660681847 12553582 1 18341041922869097318 12633257 1 18338252474306303065 12714826 92 18186796946729696420 12788726 201 13190599647495838327 128620 24 14779553400392839302 13004483 165 17913758681785319583 13140716 1 18411413990903633832 13224815 77 18260263079650741524 13583140 156 17895737540166061320 13675066 3 17418375779332122090 14004511 7 17203889643728724390 15209289 33 18040440979431097818 15309172 13 18343584044543413687 15375462 189 18334007268817742778 15375462 478 18265342870673878579 15653759 3 18113614582187394008 16945 1 18272090521482132359 17804303 29 18412552011133877956 17980427 26 17254826478760372013 18186145 218 16415477143256819998 18219364 16 18341887459446828836 18981168 100 17631150039365309360 19862831 5 12540693708794878818 200 152 18201705285109969783 20281475 54 17967250867374149514 20775530 9 15939531699006664275 21033648 29 17274532119009598946 23227448 37 12247391337012377587 23419403 2 18119792845936302165 23493267 7 17751069220184291468 23557571 272 13326277251679386956 23559900 14 17385715911705225358 23566358 27 18120665879311341884 24859131 72 18408328791446100587 2748010 2 18055638304601362934 312423 11 18337115669408709212 3286 77 18338803415277729233 350125 39 18342182193014176684 4340502 62 17417828205857584003 5104073 3 18412265059852494985 5706482 22 17918273130388705487 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 7.64 2.22 1.7 7.12 0.41 -0.24 -1.68 2.87 -0.75 0.1 -0.77 -0.13 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 909.577 > <PUBCHEM_SHAPE_VOLUME> 236.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029089: delta6-Dehydroferruginol
