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Showing structure for CHEM007717: TRANS-2-TRANS-4-NONADIENE
5358327 -OEChem-09042104413D 34 33 0 0 0 0 0 0 0999 V2000 4.1692 -0.1189 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 0.1201 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 0.8674 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 -0.9015 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 0.3217 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 -0.2798 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 0.4226 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -0.4555 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 -0.6892 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6047 0.7461 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 0.1953 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 -0.2282 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -0.2432 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 -1.1043 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 0.2588 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 1.0944 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 1.8423 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 1.0219 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -1.8674 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 -1.0605 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 1.2969 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 0.4415 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8149 -1.2406 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4478 -0.4316 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 0.2953 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -0.3286 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -1.6679 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -0.8093 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -0.3561 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 0.8978 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3587 1.7099 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5615 0.4083 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 0.3292 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 -0.3622 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 25 1 0 0 0 0 8 12 2 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5358327 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 38 16 12 25 20 3 8 18 35 47 59 4 19 46 33 21 50 13 37 10 44 24 36 28 53 34 56 5 43 6 49 9 2 39 30 27 26 32 45 15 57 42 52 55 22 48 17 23 58 7 51 14 11 29 41 31 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 11 -0.15 12 -0.15 25 0.15 26 0.15 3 0.14 33 0.15 34 0.15 4 0.14 7 -0.29 8 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 10 hydrophobe 1 9 hydrophobe 4 1 3 5 7 hydrophobe 4 2 4 6 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051C2F700000001 > <PUBCHEM_MMFF94_ENERGY> -2.3193 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.3 > <PUBCHEM_SHAPE_FINGERPRINT> 11401426 45 17203611501472510111 11858739 19 18131356284934128990 12091667 2 18413671323188648803 12714333 28 16702304551061106361 12815109 37 17131834274061784554 13533116 47 17703791371600238174 14123238 8 11312060949837451886 14123256 10 11095882666055243221 1420 363 9727636119884674797 14251718 22 10159700191992403943 14251732 16 9511456727726369823 14251764 46 18410572885645137106 15531645 54 18334013895424655584 17834072 33 9079110059681761635 17834072 8 18260548922092175558 17834076 25 18410292514475008523 19489759 90 17632580444227305547 20281389 69 18113898269088541269 20621476 8 18040713628197039951 20645477 70 16414930646937904198 20767249 13 17203612596610036250 20767249 213 13039183719596750546 220451 1 15502372344139289418 22224240 67 13830125088581275564 22896161 15 9871741399645006613 23035841 295 12396297062569065384 23218964 4 18334294266494518389 23402539 116 18201715176388055741 23521765 1 18341894095129018374 28498 318 18336263449477120198 42788 4 18410856576819665248 4463277 17 13334734634964532294 559249 180 18342736347212595351 57583515 80 17132115740912810259 59755656 520 17458341962145777099 7062679 117 10159691400685336261 8209 1 18410855460128161805 > <PUBCHEM_SHAPE_MULTIPOLES> 246.95 17.95 0.89 0.7 0.14 0 0 -0.27 -0.05 -0.05 0 0.01 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 444.89 > <PUBCHEM_SHAPE_VOLUME> 157.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007717: TRANS-2-TRANS-4-NONADIENE
