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Showing structure for CHEM023161: (2S,4S)-Pinnatanine
53467538 -OEChem-09042102043D 33 32 0 1 0 0 0 0 0999 V2000 -2.7624 -2.4472 -0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -2.3268 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 1.4938 2.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 2.1333 0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -0.7592 0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 1.6664 -1.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 -0.7702 -0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 -0.1774 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -1.1984 -0.7983 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6467 1.3002 -0.2566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9127 -1.5008 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 1.6846 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -0.8831 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -0.1926 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8132 -0.3398 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 0.7693 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 1.5479 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -0.4615 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 -0.2763 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -0.9087 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 1.9224 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 2.6746 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 1.4475 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 -0.1211 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 -2.6804 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -1.5959 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 0.6112 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -1.0887 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 1.7496 2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 0.8928 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 -0.8297 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 2.2175 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 1.5641 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 12 2 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53467538 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 186 142 113 15 155 195 135 99 85 57 118 94 116 80 177 76 55 147 82 156 212 157 184 10 93 131 150 174 133 149 73 148 12 65 22 48 41 140 190 214 173 139 204 134 5 165 18 77 207 119 62 199 161 110 72 120 51 176 193 11 188 112 102 61 44 104 171 138 88 24 192 87 153 109 95 49 37 33 146 170 158 185 213 90 189 187 205 81 211 29 151 53 144 206 58 98 122 92 164 106 169 59 167 160 175 20 2 137 36 54 203 198 50 3 68 83 105 152 159 52 210 180 168 126 125 25 89 179 114 60 38 103 100 172 201 182 26 28 196 178 115 191 35 63 64 117 163 7 127 21 107 30 128 16 162 56 71 17 183 97 78 197 9 8 75 108 121 79 200 124 69 143 181 19 42 23 123 145 91 136 14 209 111 208 32 101 46 66 67 47 40 202 194 132 45 166 130 13 129 154 34 141 4 86 6 96 84 70 43 74 39 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.68 10 0.33 11 0.57 12 0.66 13 -0.04 14 -0.14 15 0.42 16 -0.15 17 -0.3 2 -0.57 22 0.36 23 0.36 24 0.37 25 0.4 26 0.15 29 0.5 3 -0.65 30 0.15 31 0.4 32 0.15 33 0.15 4 -0.57 5 -0.68 6 -0.99 7 -0.54 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 3 4 12 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 4 > <PUBCHEM_CONFORMER_ID> 032FD99200000001 > <PUBCHEM_MMFF94_ENERGY> 26.229 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.966 > <PUBCHEM_SHAPE_FINGERPRINT> 12403814 3 18113618980603384709 14614273 12 18335979775255458623 15775835 57 18261955137450791861 20112054 60 17989203746245570674 20510252 161 18044101373894117762 20645476 183 18114734941618099483 21524375 3 18337954480763967523 22802520 49 17488757674393685086 2306618 200 18336540543223101005 23402539 116 18130775772553589655 23419403 2 17555417933771602097 23557571 272 17917425458099625790 23559900 14 18129932396296870610 74978 22 18041001765158818770 81228 2 18341902929935015771 > <PUBCHEM_SHAPE_MULTIPOLES> 310.54 6.9 2.44 1.36 7.14 0.19 -0.18 -0.08 0.72 -1.71 0.03 -0.32 -0.52 -1.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 607.717 > <PUBCHEM_SHAPE_VOLUME> 184.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023161: (2S,4S)-Pinnatanine
