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Showing structure for CHEM043512: (E)-2-Octadecenal
41923 -OEChem-10101915073D 53 52 0 0 0 0 0 0 0999 V2000 -10.8082 1.0117 0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.2911 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.4619 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 -0.3690 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 0.1862 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 0.3786 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -0.5667 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 -0.2955 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 0.0937 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5695 0.4874 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 -0.7397 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8669 -0.1685 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -0.0662 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0907 0.6149 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4021 -0.9163 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3831 -0.0125 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6809 -0.2401 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6599 0.0562 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8815 0.7166 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 1.3182 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 0.3613 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 -0.5194 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -1.4930 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -0.4355 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 -1.3974 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 0.2457 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 1.2169 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 0.4608 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 1.4016 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.6452 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -1.5911 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 -1.3028 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -0.4180 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 0.2134 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 1.0975 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5043 1.5007 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5982 0.5946 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8940 -0.8812 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -1.7350 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9193 -1.1967 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8649 -0.2257 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 0.0995 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 0.9207 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0334 1.6494 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1059 0.6510 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3955 -1.1231 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 -1.8845 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4868 -1.0391 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2445 0.5628 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 -0.0325 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7932 -0.0056 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5933 -0.1666 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9154 0.9311 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 3 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 41923 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 79 29 103 28 3 72 91 10 88 65 86 96 105 118 34 50 110 99 97 84 22 16 69 25 17 68 76 31 73 33 38 87 60 23 11 44 45 56 42 95 107 24 2 94 106 6 67 93 47 36 15 77 112 78 81 4 48 115 119 9 49 100 80 51 74 46 27 85 39 58 64 55 101 90 71 40 114 8 113 43 63 19 75 54 14 52 111 30 59 41 57 104 98 26 83 32 53 70 66 18 13 89 7 117 102 61 12 62 108 82 37 5 92 21 109 20 116 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 15 0.14 17 -0.29 18 -0.14 19 0.5 51 0.15 52 0.15 53 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 0000A3C300000001 > <PUBCHEM_MMFF94_ENERGY> -1.8899 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12498461 61 15430048682533722033 14251764 46 18410573993741392230 14251920 1 18410573980856490342 14251920 17 9511453430516111842 14344974 52 9367336034067033982 15061470 23 17775283872543225400 155225 1 18272933821120289433 18335252 98 15068335696631735090 21095086 128 8430320134131931661 21362267 313 18199749154786831346 21792934 111 17060613422455132088 232437 2 11025795401370874744 23521765 1 18341894104288769190 23528940 14 15719686446564503065 23581129 1 18409448089539575814 246663 6 12973605530696764983 33684 2 18410573989451699686 59521270 166 10303819762411826395 67123 10 9223230749858597926 8209 1 17418094330072487166 9663363 56 16559030488874149304 > <PUBCHEM_SHAPE_MULTIPOLES> 385.14 46.58 0.85 0.7 11.13 0 0 -8.91 -5.63 -0.68 -0.02 -0.3 -0.02 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 698.919 > <PUBCHEM_SHAPE_VOLUME> 245.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043512: (E)-2-Octadecenal
