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Showing structure for CHEM044170: (5-phenylhex-3-en-2-yl)benzene
59878985 -OEChem-10101915343D 38 39 0 1 0 0 0 0 0999 V2000 -1.8833 1.4460 -0.5588 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8824 1.4455 0.5590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6172 1.4472 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 1.4471 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 0.2021 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 0.2020 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 2.7403 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 2.7412 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5173 -0.9480 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -0.9484 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 0.2110 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 0.2117 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -2.0894 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -2.0893 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4365 -0.9302 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.9290 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 -2.0804 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -2.0795 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 1.4370 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 1.4364 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 1.4511 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 1.4510 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 2.9392 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 3.5984 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 2.9397 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 2.7236 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 3.5992 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 2.7222 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 -0.9700 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 -0.9690 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 1.0807 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8432 1.0798 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1271 -2.9853 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 -2.9852 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1818 -0.9234 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1809 -0.9252 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 -2.9681 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 -2.9693 0.4010 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 8 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 3 0 0 0 3 22 1 0 0 0 0 4 21 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 38 1 0 0 0 0 18 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 59878985 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 82 9 60 25 91 5 57 11 93 68 71 84 21 27 6 72 74 49 86 83 17 47 61 89 62 103 50 59 24 67 16 64 88 20 48 53 28 44 96 18 52 26 75 39 69 22 58 101 99 14 94 4 46 45 30 54 35 77 10 73 2 85 23 32 42 33 63 31 100 3 7 95 80 8 56 51 66 87 43 65 38 15 97 12 34 55 41 102 98 70 40 36 78 90 37 29 13 92 81 19 76 79 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 0.28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 0.28 21 0.15 22 0.15 29 0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.29 5 -0.14 6 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 hydrophobe 1 8 hydrophobe 6 5 9 11 13 15 17 rings 6 6 10 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0391AE4900000001 > <PUBCHEM_MMFF94_ENERGY> 43.3554 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18338235946987388726 10928967 22 18410862057198902862 10968037 57 18343304760422101323 11405975 8 18341894065323418633 11552529 35 17345189119996740471 12107183 9 18199764552714060313 12553582 1 18410849966870518311 12633257 1 17989218031570534915 13533116 47 18129096913304220611 14251710 61 18410857659151443335 14251757 5 18049725118335905244 14767858 380 18189071909908768420 15239191 94 18411417314864929130 15375462 189 18129099090314511185 15537594 2 18337403698278952347 1813 80 17604148237617173413 18915474 69 18334298634972312702 20281475 54 18410575084679214980 20291156 8 18410854364911514304 20403669 9 18341896281568487991 20442098 301 18271516576375386268 20645477 70 18339625845812233453 21634736 98 18409447003350660848 21713013 43 17968095270528732414 221490 88 18410012143774540848 23379529 103 18126856984696220070 235170 7 15936408939875958039 23559900 14 18411125935747063592 23566358 27 18336836410456229964 2871803 45 18260822735005524651 312423 11 18409740576934214029 314173 41 18341054008574914868 4283 87 18410004468251699658 5104073 3 18342172229064603568 5486654 36 18338805502563458473 58051976 100 18335700494933546925 88748 71 18189619345665395154 9709674 26 18262518203283752529 > <PUBCHEM_SHAPE_MULTIPOLES> 370.43 10.25 3.09 1.04 0.01 0.76 0 -6.07 0 0 0 0 -0.27 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 775.147 > <PUBCHEM_SHAPE_VOLUME> 200.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044170: (5-phenylhex-3-en-2-yl)benzene
