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Showing structure for CDB005007 (cis-Zeatin-9-N-glucoside)
101921807 -OEChem-12282219273D 50 52 0 1 0 0 0 0 0999 V2000 3.2428 1.1161 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -2.4432 -0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 -2.3664 -1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 -0.2742 -0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 3.3054 0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 -0.7399 -2.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 0.2243 0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 1.1216 -0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 -1.1650 1.9053 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 0.4350 0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 -0.9696 2.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 -1.2493 -0.6203 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4782 -1.4330 -0.5888 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5277 -0.0714 0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2029 -0.1095 -0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6544 0.9863 0.0828 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2792 2.3439 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 -0.2935 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 1.0684 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 0.2752 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -0.0924 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 -1.4443 2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 0.0914 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 0.8474 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6055 0.4581 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 -0.8976 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6882 1.2763 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -1.1021 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 -1.8832 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -0.2781 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 0.1797 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 0.7512 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 2.6550 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3640 2.3286 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -2.5732 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 -1.9848 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 -0.5257 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.6118 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 4.1615 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -2.1440 3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 1.0842 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 -0.9894 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 0.3837 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 1.8309 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3003 -1.4759 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 -1.4957 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4252 1.5151 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6357 0.7280 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8486 2.2218 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8803 -1.6316 -2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 26 1 0 0 0 0 6 50 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 18 2 0 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 10 41 1 0 0 0 0 11 21 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101921807 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 150 147 78 153 133 91 154 75 97 148 73 135 96 100 87 65 41 52 86 144 132 85 127 139 136 129 141 94 125 152 119 98 57 64 123 95 140 99 25 93 143 114 61 101 92 55 130 54 109 81 108 82 138 121 35 63 142 126 30 116 74 49 71 107 145 51 118 72 90 76 48 102 68 32 120 124 22 134 103 37 66 151 43 20 58 115 67 79 69 111 8 50 26 23 137 47 38 33 112 27 42 89 84 44 106 70 104 117 83 24 59 149 29 14 31 15 88 128 36 53 34 110 56 7 60 4 21 12 46 131 77 17 146 39 16 18 80 122 6 5 11 113 62 13 40 105 45 10 19 28 9 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.56 10 -0.87 11 -0.62 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 0.11 19 0.04 2 -0.68 20 0.23 21 0.41 22 0.47 23 0.51 24 -0.29 25 -0.28 26 0.42 27 0.14 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.15 41 0.4 44 0.15 5 -0.68 50 0.4 6 -0.68 7 0.05 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 7 8 19 cation 3 7 9 18 cation 3 9 11 22 cation 5 7 8 18 19 20 rings 6 1 12 13 14 15 16 rings 6 9 11 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0613340F00000001 > <PUBCHEM_MMFF94_ENERGY> 59.4691 > <PUBCHEM_FEATURE_SELFOVERLAP> 102.119 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18060422413038424577 11963148 33 14548731773228306765 12166972 35 16343984710505718585 12236239 1 16702029638836615754 13533116 47 18060424586354861514 15142383 8 13334726951278504638 15183329 4 18343016662895769431 15238133 3 15574718018676686680 1601671 61 15864070958146928367 16079462 125 17894910758629408433 17138139 8 17203028769217040751 18222031 100 14476960095178440691 20157964 124 18342744026618881968 20281389 69 14273456985730789893 21521239 73 18413387623065860191 21859007 373 16515670174349825437 2215653 11 18335150764973507702 23081809 10 17346607356926211161 23522609 53 16987464021322798273 23559900 14 17895494578414444422 23569914 152 17108162635568793175 3633792 109 18271811177083526401 4015057 19 18342745160421865353 439807 62 17632289130235413887 465052 167 15195282027851308363 5385378 56 16733261232480139521 59682541 52 18201436960969717069 59755656 215 17895195471789667247 7495541 125 16415471667136451849 > <PUBCHEM_SHAPE_MULTIPOLES> 495.53 18.69 2.13 1.76 18.39 0.55 0.11 5.84 9.27 -3.33 -0.25 1.9 -0.87 1.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 1042.842 > <PUBCHEM_SHAPE_VOLUME> 273 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005007 (cis-Zeatin-9-N-glucoside)
