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Showing structure for CHEM039502: 9,10-DiHODE
101690151 -OEChem-10101911183D 54 53 0 1 0 0 0 0 0999 V2000 2.8283 2.9178 -1.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 2.1875 -0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1678 0.1392 0.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1832 -0.3606 -1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 1.9287 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 1.3554 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 1.8914 -0.5809 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8381 1.4112 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 0.8659 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 2.0928 0.1884 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3447 0.9219 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 1.0155 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 0.4471 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 0.5078 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -0.3828 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -1.4066 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1032 0.0356 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -2.8014 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 -3.3729 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 -2.7589 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -3.4175 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -3.2171 -1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 1.3537 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 2.9644 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 0.3169 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 1.9119 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 0.9449 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 0.8395 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 2.4500 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -0.1724 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 1.4402 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 3.0677 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 1.9524 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 0.3081 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 1.0700 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 1.2356 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 1.0626 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 -0.5814 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0121 1.5411 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 -0.1224 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 2.6826 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -0.5533 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 2.3868 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2678 -1.2387 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 -2.8571 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 -3.4569 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -4.4075 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0007 -0.1489 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -1.7238 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 -2.9994 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -4.4907 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -3.6629 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 -3.6883 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -2.1525 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 41 1 0 0 0 0 2 10 1 0 0 0 0 2 43 1 0 0 0 0 3 17 1 0 0 0 0 3 48 1 0 0 0 0 4 17 2 0 0 0 0 5 6 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 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101690151 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 54 25 5 78 87 106 94 91 8 115 133 70 67 88 103 71 125 28 39 127 132 112 111 38 101 35 3 120 46 18 33 74 123 131 130 10 48 113 36 23 100 56 51 90 124 97 80 21 12 66 41 60 63 49 15 76 2 59 83 68 114 122 50 16 105 45 52 135 134 77 69 24 30 95 86 57 84 53 118 104 82 117 126 96 129 44 42 72 73 58 47 40 116 19 110 29 128 4 14 98 75 107 93 109 85 102 31 27 26 92 119 65 64 22 13 11 99 79 43 6 20 136 61 55 121 32 62 81 7 17 37 9 108 89 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.68 10 0.28 12 0.14 14 0.06 15 -0.29 16 -0.29 17 0.66 18 0.28 19 -0.29 2 -0.68 20 -0.29 21 0.14 3 -0.65 4 -0.57 41 0.4 42 0.15 43 0.4 44 0.15 47 0.15 48 0.5 49 0.15 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 060FAB2700000001 > <PUBCHEM_MMFF94_ENERGY> 14.7425 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.665 > <PUBCHEM_SHAPE_FINGERPRINT> 10316853 100 18335988592665587906 11719270 70 18413669111058919335 12788726 201 17547016689930072174 13111901 25 18201154451845671311 13533116 47 18413387626933462665 1361 2 18409448076781541290 14251740 57 18058453101766265686 15119646 104 18341613690501218769 19377110 9 17988933236953500049 20397935 70 18335140873294631624 20609170 109 15509927956350404890 20645477 70 18187644678732366424 21197605 99 18410576223194176107 21304303 94 18340787987454836900 338550 245 18337106890632829614 5309563 4 18192429667568574040 > <PUBCHEM_SHAPE_MULTIPOLES> 429.27 17.2 4.39 1.23 42.39 3.8 -0.33 -3.5 3.77 -7.13 -1.46 -0.41 0.21 -1.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 803.378 > <PUBCHEM_SHAPE_VOLUME> 266.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM039502: 9,10-DiHODE
