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Showing structure for BMDB0063798 (Asparaginylisoleucine)
56991460 -OEChem-12242201003D 36 35 0 1 0 0 0 0 0999 V2000 1.4468 2.3768 -1.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 -0.7302 1.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 2.5940 0.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 1.5064 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 0.1788 -0.2757 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -2.1542 -1.2477 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 0.3774 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -0.4231 0.6004 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5020 0.6427 0.4792 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9426 -1.0124 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -1.5204 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 -0.8388 -0.7286 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0829 -2.0216 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -0.4758 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 1.9565 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 -0.9099 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 0.4539 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 0.0724 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 0.8940 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 -0.2009 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -1.5107 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -2.1886 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -2.1295 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 -1.0833 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 0.3304 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -0.1183 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -1.5967 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -2.9329 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 -2.3114 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -1.3856 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 -1.5096 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -2.0854 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -2.4533 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 3.2264 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5302 -0.5044 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 1.2127 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 34 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 56991460 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 168 98 153 199 92 115 180 148 60 164 78 63 214 162 215 205 155 216 213 113 173 159 13 109 93 176 191 132 116 186 143 81 40 201 202 20 67 86 158 165 72 196 68 142 194 106 183 206 122 127 178 198 154 134 29 188 12 177 211 126 160 157 6 15 197 120 145 49 110 24 190 118 184 53 83 69 151 76 210 54 185 182 82 203 85 65 119 217 61 218 137 100 14 129 75 167 62 152 95 174 131 107 94 172 89 149 105 39 141 59 47 187 135 99 58 108 139 207 179 70 79 200 71 169 7 90 117 140 80 27 77 163 28 144 87 170 33 52 111 208 171 128 21 181 166 130 209 44 45 136 192 55 125 64 103 114 41 2 16 138 26 97 48 23 193 101 212 96 18 133 22 17 31 156 37 46 5 4 32 204 56 189 84 50 146 3 9 124 161 11 104 102 195 123 8 112 57 66 51 147 121 73 30 10 35 150 91 42 19 88 38 36 34 74 175 43 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.65 12 0.33 14 0.57 15 0.66 16 0.06 17 0.57 2 -0.57 25 0.37 3 -0.57 32 0.36 33 0.36 34 0.5 35 0.37 36 0.37 4 -0.57 5 -0.73 6 -0.99 7 -0.8 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 11 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 1 3 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 6 > <PUBCHEM_CONFORMER_ID> 03659EE400000001 > <PUBCHEM_MMFF94_ENERGY> 24.2978 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.883 > <PUBCHEM_SHAPE_FINGERPRINT> 10922523 26 18342733018427707335 12617007 42 18339935813849918622 12670545 47 16950573211476985897 12932764 1 17894898633862956815 13675066 3 17917423229249047475 14115302 16 17561365084232955831 15207287 21 13830122875882132638 15442244 35 18341331102278996480 15536298 74 18410008862029305401 17041 50 18411137991904197774 18186145 218 18187077365044348567 18511873 20 18272930501184624007 18522853 266 17916579972280884383 19078846 21 18188760631341561464 20645476 183 17845093054921547903 20645477 70 18411414046505983119 20653085 51 18410295826343258275 20671657 1 18410017670970481893 21069387 34 16271630222626798863 21503847 285 18335422339955766185 21524375 3 17614830147700008272 22094290 62 18410287004348511337 2255824 54 18186800313862840834 23402539 116 16128083439619225641 23532345 12 18131633361479082947 23558518 356 18046061837570745426 23559900 14 17346872347887323138 23598291 2 18340757238771517455 3060560 45 18340484474205052902 312423 11 18339080505583733527 3286 77 17385995144603532259 474 4 17897157146652620357 58051976 100 18411417315424618255 58051976 378 17903350751428474026 633830 44 18334573551644712455 7364860 26 18342738559225792784 74978 22 18411136956585353967 81228 2 18048325436186418576 9971528 1 18201994396322273970 > <PUBCHEM_SHAPE_MULTIPOLES> 311.43 7.83 2.44 1.2 6.52 1.21 -0.21 -0.6 0.09 -2.28 0.55 -0.52 -0.4 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 602.382 > <PUBCHEM_SHAPE_VOLUME> 188 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063798 (Asparaginylisoleucine)
