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Showing structure for BMDB0095982 (Kinetensin 1-3)
134159843 -OEChem-12252223393D 55 54 0 1 0 0 0 0 0999 V2000 1.7939 -0.2561 -1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -1.7334 1.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 -2.7533 -0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9932 -1.8236 0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -2.1402 -0.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -0.0421 -1.6906 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -1.8404 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 2.7910 -0.2844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 4.6387 0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 5.0388 -0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 0.1925 0.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8996 -0.6665 -0.5415 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2172 1.5331 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 0.4131 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -0.9718 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -2.6550 -0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6196 -1.2926 0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7055 0.2330 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 2.3798 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 0.7556 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -2.0168 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -4.1716 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 2.2800 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 -1.9719 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 4.0795 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -0.3786 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 -1.6187 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 2.1241 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 1.3410 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 1.1307 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 0.7927 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 -0.5283 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -2.3574 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -1.5759 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 0.6515 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 0.5911 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -2.6227 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 1.8084 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 3.2517 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 2.7508 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 0.3742 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 0.3988 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 0.1148 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 -0.6813 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 -2.0951 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -4.5058 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -4.5564 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -4.6288 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 2.6405 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 2.6060 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -3.1777 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 4.0582 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 5.6437 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4144 4.8008 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 6.0261 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 24 1 0 0 0 0 3 51 1 0 0 0 0 4 24 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 12 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 45 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 25 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 134159843 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 190 101 200 146 203 24 94 126 155 20 107 90 13 17 127 167 28 181 120 10 130 38 103 104 113 75 22 111 148 199 21 143 97 109 98 198 76 164 71 165 105 34 189 142 197 201 138 159 2 78 168 69 204 46 171 61 6 112 35 81 147 184 85 152 176 180 100 89 116 77 194 123 80 65 102 33 72 11 195 150 185 7 37 191 136 48 118 187 52 54 117 114 73 8 151 145 93 137 43 182 183 188 95 58 12 27 41 84 135 157 166 149 174 170 133 68 56 128 91 26 134 67 202 66 60 50 177 140 144 23 32 47 125 131 14 29 36 139 87 173 160 99 158 83 92 163 3 9 205 154 39 121 44 193 82 161 70 175 178 40 53 115 55 79 25 62 162 172 15 132 74 169 179 42 141 88 122 57 45 129 49 124 63 196 108 18 86 4 156 96 19 30 106 110 119 5 64 59 16 186 192 51 31 153 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 10 -0.85 12 0.33 15 0.57 16 0.36 17 0.36 2 -0.57 21 0.57 23 0.25 24 0.66 25 0.55 3 -0.65 37 0.37 4 -0.57 43 0.36 44 0.36 45 0.37 5 -0.73 51 0.5 52 0.4 53 0.4 54 0.4 55 0.4 6 -0.99 7 -0.73 8 -0.7 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 10 donor 1 14 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 1 9 donor 3 3 4 24 anion 4 8 9 10 25 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 8 > <PUBCHEM_CONFORMER_ID> 07FF1DE300000001 > <PUBCHEM_MMFF94_ENERGY> 44.2958 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.162 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18262539043135057766 12403259 226 18343306972266909858 12596602 18 16516250781029656018 12788726 201 18187940524606137940 13402501 40 18270396208692727152 14081887 123 18409729521682885645 14178342 30 18189338978626190572 14251764 3 18343580746435616114 14251764 38 18336823083626033616 14466204 15 18267858394638935450 15322687 12 17545877135879856617 15840311 113 17559144093222148659 15961568 22 18122908900254253836 20398071 114 18122618358179685392 20764821 26 18409454716722275101 22113638 7 17979353380269857189 23536364 44 17697624107879488222 3524813 1 18200875183663641858 469060 322 18265917863604731419 508706 21 18340480067663429152 > <PUBCHEM_SHAPE_MULTIPOLES> 461.13 9.32 6.1 1.37 4.52 6.3 0.08 0.05 1.31 -5.37 -0.77 1.08 0.08 2.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 894.754 > <PUBCHEM_SHAPE_VOLUME> 275.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0095982 (Kinetensin 1-3)
