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Showing structure for BMDB0011531 (MG(0:0/14:1(9Z)/0:0))
53480959 -OEChem-03122011163D 53 52 0 0 0 0 0 0 0999 V2000 5.1292 -0.4131 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 0.7582 -1.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2963 0.8773 1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 -2.7144 -0.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 0.9850 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 0.9117 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 0.4359 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 1.5290 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 0.6008 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 1.4417 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 0.0327 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 2.0259 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5867 -0.1718 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 0.1951 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3688 -0.9622 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7183 1.3067 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4026 -0.3694 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2083 -2.4687 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1387 0.8881 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1692 -1.6291 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9542 -3.2592 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 0.4320 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 2.0310 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 1.4276 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 -0.1377 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 0.9619 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 -0.6243 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 2.5806 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 1.0212 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 0.1019 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 1.6645 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8707 0.4031 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 1.9917 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 -1.0372 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 0.5410 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0383 3.0954 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9729 -0.4035 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5369 -0.4852 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4324 -0.6967 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 -0.6965 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5557 1.8107 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 -0.3556 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1462 -2.7383 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5840 -2.7509 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.9522 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2388 -1.5179 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0236 -1.8900 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 1.7843 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5768 -3.0246 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0255 -3.0357 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8273 -4.3333 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 1.6936 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2063 -3.5007 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 14 2 0 0 0 0 3 19 1 0 0 0 0 3 52 1 0 0 0 0 4 20 1 0 0 0 0 4 53 1 0 0 0 0 5 6 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 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 48 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53480959 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 5 90 80 77 117 4 175 129 12 32 15 35 168 148 120 74 33 72 53 8 145 49 66 39 165 147 173 113 84 86 179 158 140 95 127 10 16 96 178 169 119 102 170 109 56 47 46 176 73 81 139 101 78 44 7 128 182 28 55 92 105 48 2 124 59 82 20 135 121 141 100 34 130 134 180 151 174 6 118 122 9 123 79 41 98 94 38 160 87 63 136 40 99 110 150 154 155 37 184 126 76 24 97 133 60 116 17 132 149 144 107 162 31 26 152 89 125 68 27 112 91 25 111 181 131 108 183 161 67 51 166 14 42 137 54 153 22 83 62 61 142 187 93 159 57 50 45 177 164 19 186 85 29 52 69 138 43 156 30 185 171 157 115 146 167 143 64 18 103 75 163 188 21 172 36 71 106 70 11 58 114 3 88 104 23 65 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 10 0.14 11 0.06 12 -0.29 13 0.14 14 0.66 16 -0.29 17 0.28 19 0.28 2 -0.57 20 0.28 3 -0.68 36 0.15 4 -0.68 41 0.15 52 0.4 53 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 4 13 15 16 18 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 03300DFF00000001 > <PUBCHEM_MMFF94_ENERGY> 12.6708 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 18270118990097529270 11315181 36 18343865507590342369 12082328 90 18412542094587414493 12091667 2 17458348512166159705 13533116 47 18200032821188386050 13668630 136 18334857203647518575 14142895 15 18337392764068034324 14178184 131 17987795341182771287 14202775 3 18272656693796058982 14251764 18 17703787016054721340 14428016 248 12535339134808162194 14729087 3 8070029965435786847 15183329 4 17240201023451363169 15461852 350 18333737926543440125 17093844 174 15769775716168853481 1754908 1 17988922275358366074 20165401 70 17896589601912881610 21054139 6 18113898282500574163 21130935 74 18342741763287200642 21150785 3 17749388183117367745 21315763 28 18271243820863229744 22224240 67 18333446535046308128 22288116 15 17385729127831395803 23424782 7 18412823620407393936 54039377 194 18042129903551004339 58083652 198 15769483292972047585 999808 66 18202002145013033735 > <PUBCHEM_SHAPE_MULTIPOLES> 408.69 30.9 2.62 0.99 5.16 2.48 -0.02 16.31 0.01 -5.55 -0.22 0.24 -0.03 1.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 760.832 > <PUBCHEM_SHAPE_VOLUME> 255.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011531 (MG(0:0/14:1(9Z)/0:0))
