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Showing structure for LMDB00885 (Hexadecasphinganine)
656816 -OEChem-10111910593D 54 53 0 1 0 0 0 0 0999 V2000 -5.8343 1.2583 -1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5054 -1.8271 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0469 0.8515 0.6424 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 0.6080 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 -0.2275 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -0.2833 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 0.6602 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 0.5054 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 -0.1776 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 -0.3876 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 0.6904 0.1592 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5341 0.4021 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 -0.4367 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9284 -0.0996 0.5300 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0952 0.4039 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3416 -0.4847 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2967 -1.1893 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6506 0.3064 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8908 -0.5729 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 1.2946 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 1.2217 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 -0.8262 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 -0.9287 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -0.8882 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.9839 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 1.2450 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 1.3733 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 1.1223 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 1.1946 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -0.7913 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3805 -0.8558 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 -1.0326 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.0496 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 1.5131 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 1.0619 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 1.0580 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 -1.0687 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -1.1131 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7976 -0.5609 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1048 1.0250 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 1.0830 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 -1.0995 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3075 -1.1767 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5147 -1.9532 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4492 -0.7775 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7128 0.9658 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6468 0.9528 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8869 0.3538 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8448 1.5310 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6299 1.8164 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8809 -1.2164 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7938 0.0443 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9488 -1.2106 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6992 -2.5126 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 50 1 0 0 0 0 2 17 1 0 0 0 0 2 54 1 0 0 0 0 3 14 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 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 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 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 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 656816 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 109 119 81 126 110 52 111 156 17 93 79 31 101 160 44 18 97 67 114 157 68 40 144 53 38 54 107 153 43 149 135 95 139 5 145 115 56 42 22 20 3 112 155 34 33 70 86 32 100 78 152 6 61 9 106 148 120 63 58 25 80 85 13 151 158 46 96 45 131 21 23 51 142 117 98 113 137 48 74 75 28 50 89 129 15 128 125 73 47 88 122 19 132 127 108 92 159 57 64 138 76 72 121 140 94 69 66 99 90 143 154 2 102 36 116 118 60 16 71 27 150 12 10 39 59 133 134 14 147 84 24 146 136 30 77 49 87 4 65 141 103 105 83 35 7 124 26 29 37 104 91 55 62 130 41 11 123 82 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.68 11 0.28 14 0.27 17 0.28 2 -0.68 3 -0.99 48 0.36 49 0.36 50 0.4 54 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000A05B000000001 > <PUBCHEM_MMFF94_ENERGY> 4.8177 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.527 > <PUBCHEM_SHAPE_FINGERPRINT> 12091667 2 17894349974167581849 14123256 10 18410857650566764008 14202775 3 18412549799912523142 14251764 18 17240479199951264856 14251764 46 17095243618148255600 14428016 248 11743838093062255066 15510794 2 18343588434875969342 16120349 18 17749392603266703748 21095086 128 18407758132421982754 21150785 3 18259985972149323272 21315763 28 18408041814226159900 21362267 20 18201998858863380718 21362267 313 18267864987576778170 22224240 67 18259983786406848994 232437 2 18409449181432122226 23521765 1 18341895186762907064 23581129 1 18409449180461275496 246663 6 17918276462950952790 33684 2 18408886227283668146 59521270 166 18261105259278355407 59682541 35 17561080324254831090 67123 10 18411982468859246808 8209 1 18408604756158936504 > <PUBCHEM_SHAPE_MULTIPOLES> 374.29 38.53 1.07 0.7 42.82 0.21 0.05 6.82 -0.55 -2.03 0.08 -0.56 -0.07 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 679.132 > <PUBCHEM_SHAPE_VOLUME> 239.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00885 (Hexadecasphinganine)
