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Showing structure for CHEM029028: (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol
131751662 -OEChem-09042106393D 55 54 0 1 0 0 0 0 0999 V2000 2.7867 -2.9420 0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -1.8556 -0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0490 -0.5437 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -0.1606 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 2.6520 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 2.3878 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 1.1616 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 2.5354 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -2.1109 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 -1.7912 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 1.8030 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 2.7086 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 0.3701 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 3.6094 1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 0.1574 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 2.1739 -2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5008 -1.2753 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 -2.5886 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 -1.8758 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -3.3196 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -1.0959 2.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 -0.6415 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 0.2745 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -0.1129 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -0.9257 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 3.6473 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 1.9534 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 1.0850 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 3.3124 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 1.5831 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 -2.1846 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 -3.0653 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 -1.3159 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.0104 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 3.7022 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 0.0069 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 -0.2675 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 4.2587 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 3.3583 2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 4.1744 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 0.8230 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 0.4658 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 -2.9523 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 2.0341 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 3.2169 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 1.5416 -3.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 -1.8906 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 -2.4476 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -3.3869 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -3.8333 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 -3.4040 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8101 -3.8424 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 -0.9754 3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -0.1051 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -1.6390 2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 18 2 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751662 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 91 31 81 40 156 111 126 133 142 125 112 62 119 67 35 27 90 129 122 57 143 88 50 1 30 116 68 127 138 71 20 141 16 26 43 34 100 93 4 137 79 131 148 5 9 64 155 108 113 72 47 103 130 128 28 87 144 94 101 33 105 55 121 61 140 151 12 24 120 74 46 83 132 82 11 92 107 86 106 118 146 29 38 69 152 150 36 89 8 123 59 154 25 48 6 22 145 18 147 109 134 56 114 39 104 98 37 14 96 63 136 44 157 49 60 13 99 139 84 102 10 85 45 51 115 32 52 124 77 97 70 7 75 78 135 80 3 110 76 53 58 42 23 54 149 15 153 41 17 19 95 66 73 21 65 117 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.68 10 -0.29 11 -0.28 12 -0.29 13 0.14 14 0.14 15 0.14 16 0.14 17 -0.29 18 -0.3 19 -0.28 2 0.42 20 0.14 21 0.14 28 0.15 34 0.15 35 0.15 4 0.14 43 0.4 47 0.15 48 0.15 49 0.15 5 0.14 6 -0.28 7 -0.29 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 3 19 20 21 hydrophobe 4 11 13 15 17 hydrophobe 4 5 6 8 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 07DA5EEE00000002 > <PUBCHEM_MMFF94_ENERGY> 23.8491 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.603 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18338238150580165583 11374522 58 18120124816975979179 11582403 64 16535022674099772357 12553582 1 17554319220881259628 12712778 12 17826777167305098290 12788726 201 17049638916971225992 13402501 40 18410575046319811175 14251740 79 17612885789776681202 15003188 3 18335151894861169283 15635459 17 18337379522071313713 1979834 28 17761227904740513995 20397935 3 17676210203330239666 20765182 20 17903373833057405403 21315764 371 16981530163130980075 23428019 142 17257678624322934878 238 59 17913736557944093172 35225 105 17677314040280564439 539174 4 17560804376331214019 621550 5 18050608167585059846 6287921 2 17836669760808317859 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 6.64 4.98 2.59 1.37 0.65 0.22 -3.33 -0.87 -1.6 0 0.92 0.42 5.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 807.45 > <PUBCHEM_SHAPE_VOLUME> 264.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029028: (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol
