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Showing structure for BMDB0064106 (Tryptophyl-Tryptophan)
318292 -OEChem-09042101513D 51 54 0 1 0 0 0 0 0999 V2000 -0.0834 0.0282 2.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 -1.9265 -1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -3.8722 -0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 -0.4105 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 -0.9302 1.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 1.9036 -1.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 2.6659 1.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.8230 -0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8818 -2.2071 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 1.8559 0.5612 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5847 2.3143 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -1.4609 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 1.8927 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -0.2307 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 0.6895 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.4094 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6234 0.0876 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 0.7169 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -1.8782 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 2.6255 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 -2.6483 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 0.6567 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 -0.4305 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 1.2537 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 -0.3239 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 1.8269 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -1.4790 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0324 2.1188 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -1.4244 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -2.0763 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -3.2859 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 -2.0326 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 1.9740 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 1.9563 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 3.4117 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -0.0306 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 -2.7550 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 3.5895 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4271 -0.9706 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 2.1985 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 0.4453 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 3.6461 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 2.4008 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -0.4900 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2105 1.4818 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 -0.2824 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 2.5150 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 -2.3450 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 3.0336 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -2.2501 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -2.4975 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 10 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 318292 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 53 178 59 71 14 89 175 90 45 55 151 148 66 75 147 149 173 33 128 58 16 67 85 62 139 146 46 65 68 6 42 73 143 129 93 170 84 134 51 48 79 17 101 171 174 5 122 69 57 177 20 22 136 158 2 135 72 131 185 186 70 40 176 32 105 133 60 125 94 12 115 81 10 26 163 83 100 165 78 112 56 155 92 19 34 7 172 153 25 18 113 167 24 159 27 137 50 15 95 52 150 184 160 130 183 61 41 35 123 161 31 114 47 168 44 63 77 179 87 111 124 164 141 30 23 132 118 96 108 104 97 138 91 166 76 127 13 37 180 126 39 54 11 99 106 181 82 36 107 121 144 187 1 152 4 74 120 38 102 169 162 21 86 154 8 156 88 140 157 103 110 182 109 64 9 117 49 142 28 80 43 29 116 98 145 119 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.57 10 0.33 11 0.18 12 -0.18 13 -0.18 16 0.57 17 -0.15 18 -0.15 19 -0.3 2 -0.65 20 -0.3 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.27 4 -0.73 40 0.27 41 0.15 42 0.36 43 0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.5 6 0.03 7 -0.99 8 0.36 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 2 3 21 anion 5 5 12 14 17 19 rings 5 6 13 15 18 20 rings 6 14 17 22 24 26 28 rings 6 15 18 23 25 27 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0004DB5400000003 > <PUBCHEM_MMFF94_ENERGY> 46.7187 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.367 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18270696380252492105 12422481 6 18113339678515947477 12788726 201 17988375818491227056 13402501 40 18410008815143199117 13583140 156 17676499310469104145 13782708 43 18199188559077127827 13944108 23 16963769249582035437 14251751 93 18335692905836584753 14347332 77 17985535883262672167 15183329 4 18409166593172762532 1601671 61 18411413986465851890 16752209 62 18202284684698639280 17349148 13 17489314104549834168 17844677 252 18113624516182960065 19591789 44 18341047540138096979 20715895 44 18338230445076078580 21279426 13 18412547574369305860 23559900 14 18269273465539776710 3004659 81 18408041810658770536 3298306 158 18413385428031474207 338550 245 18269562632691897772 3680242 22 18339084770106391866 4098825 35 17749393689492444212 460360 51 18265910050848248921 508706 21 18409444825913473287 633830 44 17604139415158111841 7399639 24 16975885308619107568 > <PUBCHEM_SHAPE_MULTIPOLES> 559.27 12.15 3.46 1.45 0.76 0.82 0.09 -2.32 -1.61 -0.34 -0.53 0.24 -0.28 0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1229.925 > <PUBCHEM_SHAPE_VOLUME> 302 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064106 (Tryptophyl-Tryptophan)
