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Showing structure for CHEM039498: 5,15-DiHETE
71771395 -OEChem-10101911183D 56 55 0 1 0 0 0 0 0999 V2000 6.9554 0.7146 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8985 2.0362 -2.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3042 -4.0049 1.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 -2.1226 2.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -1.8588 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -1.2697 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -3.3856 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 0.2630 -0.3545 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8101 -3.9861 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 0.0315 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 -0.6139 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 1.5226 -1.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7808 -5.5047 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 0.9212 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -2.0887 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 1.8095 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 1.7757 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 -2.7130 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 2.5642 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 2.3939 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 3.8922 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 3.2482 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 2.8008 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 3.5743 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 -1.5672 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -1.4366 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 -1.5851 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3897 -1.6881 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -3.8274 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 -3.6768 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 0.5732 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 -3.5696 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -3.6907 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -0.5059 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9230 -0.0878 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 -0.5231 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 -0.0692 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1372 2.0410 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 -5.9552 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 -5.8348 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -5.8814 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 0.6770 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0997 -2.1924 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -2.6478 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 1.3276 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6100 0.3046 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 2.0197 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 2.9792 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 3.0517 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 2.1327 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 4.9793 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 3.6160 2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 3.5216 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 2.3133 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 4.0462 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 -4.3998 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 46 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 18 1 0 0 0 0 3 56 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 2 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71771395 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 62 65 63 57 30 129 10 53 121 40 43 104 82 79 80 60 5 9 137 49 107 89 17 93 39 111 41 88 18 143 110 144 96 37 13 74 76 85 94 29 44 22 128 97 100 28 6 98 108 147 112 81 133 36 46 16 90 109 117 59 84 14 35 54 32 131 103 135 115 148 66 140 141 87 99 69 150 123 72 125 130 33 70 68 114 27 138 102 86 127 45 136 24 21 15 92 105 142 19 4 52 55 145 48 20 119 31 106 83 91 78 61 51 12 77 124 120 47 113 75 26 64 71 42 73 132 118 126 7 134 146 23 116 50 25 34 3 122 58 101 139 56 38 67 2 149 8 11 95 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 12 0.42 14 -0.29 15 0.06 16 -0.29 17 -0.15 18 0.66 19 -0.15 2 -0.68 20 -0.15 21 0.28 22 -0.29 23 -0.15 24 -0.29 3 -0.65 4 -0.57 42 0.15 45 0.15 46 0.4 47 0.15 48 0.4 49 0.15 50 0.15 53 0.15 54 0.15 55 0.15 56 0.5 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 18 anion 4 5 6 7 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0447250300000001 > <PUBCHEM_MMFF94_ENERGY> 17.0169 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.729 > <PUBCHEM_SHAPE_FINGERPRINT> 10049733 234 17338183822432528846 11374522 301 18339380637408566723 11796584 16 18115289138260191481 11828042 183 17538052131069402458 13383661 66 18265624362535034331 1361 87 18335695074848336477 21196832 93 18261678198471508584 21315764 119 18116142290827672205 2835820 90 18188215415503609275 3089732 80 18337390542978617721 3146122 67 17985839120548502030 3246872 21 18201141218470488902 325973 47 18053382093735562278 373842 8 18269264669726128046 437795 96 18264772240786864483 4435113 14 18042698375919394939 6431902 208 18342737399384435660 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 17.25 7.64 1.65 1.61 6.88 0.05 11.06 1.98 2.01 -1.76 -3.5 0.06 5.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 891.68 > <PUBCHEM_SHAPE_VOLUME> 288 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM039498: 5,15-DiHETE
