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Showing structure for CDB005257 (ADP-Mannose)
440940 -OEChem-09032121163D 63 66 0 1 0 0 0 0 0999 V2000 -0.2493 -3.5013 -1.2188 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.6028 -1.7867 -1.6409 P 0 0 1 0 0 0 0 0 0 0 0 0 3.0494 -1.6001 0.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 0.7765 0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -1.9043 3.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 0.7709 3.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -3.2122 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 -0.3502 -0.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8262 2.0106 1.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 3.8923 0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 0.1223 2.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 -2.1573 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 2.4562 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 -4.5992 -0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -2.8261 -0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -3.8772 -2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7132 -1.8324 -3.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 0.7043 0.4062 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 2.5562 -0.6406 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -0.1008 -1.1823 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 1.3911 -3.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 3.3748 -3.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -1.5026 2.9578 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2696 -0.0915 2.4749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1222 -2.3156 1.6730 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3530 -0.3310 1.4344 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6124 1.6388 0.5483 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4928 2.6157 0.9124 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2469 0.2137 0.9669 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1525 2.1078 0.3663 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8012 -2.4559 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 -0.1817 0.4258 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9919 2.9854 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 0.7666 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 1.8009 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 1.9215 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 2.2236 -2.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 0.2967 -2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 -1.6078 3.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 0.3296 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 -3.3061 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 -0.4012 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 1.6811 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 2.7444 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 -0.4781 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 2.1075 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -2.9673 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -1.4709 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -1.1233 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 2.9765 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 4.0172 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -2.8264 4.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 1.6316 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 1.9968 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5080 1.3691 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 3.7885 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -0.8057 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 3.0198 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 -0.3466 -2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 -3.7503 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -4.3951 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 3.9978 -2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 3.5729 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 16 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 23 1 0 0 0 0 5 52 1 0 0 0 0 6 24 1 0 0 0 0 6 53 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 27 1 0 0 0 0 9 55 1 0 0 0 0 10 28 1 0 0 0 0 10 56 1 0 0 0 0 11 29 1 0 0 0 0 11 57 1 0 0 0 0 13 33 1 0 0 0 0 13 58 1 0 0 0 0 14 61 1 0 0 0 0 15 60 1 0 0 0 0 18 26 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 35 2 0 0 0 0 19 36 1 0 0 0 0 20 34 2 0 0 0 0 20 38 1 0 0 0 0 21 37 1 0 0 0 0 21 38 2 0 0 0 0 22 37 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 31 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 32 1 0 0 0 0 29 45 1 0 0 0 0 30 33 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 34 36 1 0 0 0 0 35 54 1 0 0 0 0 36 37 2 0 0 0 0 38 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440940 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 97 135 46 104 129 141 103 13 86 131 50 107 30 37 69 57 145 43 58 83 137 38 95 79 118 41 55 119 124 62 136 90 100 5 28 139 31 2 106 120 98 60 34 4 66 128 94 122 140 3 105 44 29 47 52 61 65 112 36 72 49 10 99 8 133 144 92 75 143 96 11 81 109 87 56 127 40 132 27 121 110 89 15 64 68 101 126 51 70 116 78 88 134 7 115 111 39 102 123 84 33 80 138 76 18 85 17 67 6 125 54 63 35 45 42 73 23 74 142 113 48 91 117 130 14 77 82 26 12 20 32 16 24 25 93 9 21 114 71 59 19 53 22 108 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 50 1 1.51 10 -0.68 11 -0.68 12 -0.54 13 -0.68 14 -0.77 15 -0.77 16 -0.7 17 -0.7 18 0.05 19 -0.57 2 1.51 20 -0.57 21 -0.62 22 -0.9 23 0.28 24 0.28 25 0.28 26 0.54 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.56 33 0.28 34 0.11 35 0.04 36 0.23 37 0.41 38 0.47 4 -0.56 5 -0.68 52 0.4 53 0.4 54 0.15 55 0.4 56 0.4 57 0.4 58 0.4 59 0.15 6 -0.68 60 0.5 61 0.5 62 0.4 63 0.4 7 -0.55 8 -0.55 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 27 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 22 cation 1 22 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 1 9 donor 3 18 19 35 cation 3 18 20 34 cation 3 20 21 38 cation 5 18 19 34 35 36 rings 5 3 23 24 25 26 rings 6 20 21 34 36 37 38 rings 6 4 27 28 29 30 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0006BA6C00000001 > <PUBCHEM_MMFF94_ENERGY> 51.4177 > <PUBCHEM_FEATURE_SELFOVERLAP> 137.707 > <PUBCHEM_SHAPE_FINGERPRINT> 11513181 2 17626375728233946301 11578080 2 15337165345067980147 12539773 59 18046893055376202862 12655364 131 17172904487600672844 12788726 201 17469627542154569606 13965767 371 18334574599115690228 150020 26 17552086091337551739 15264996 19 16741464967591838867 15297060 5 18131638876164571314 16067690 210 17839459230334551732 161222 10 18200028593759236724 17974551 9 16331864493412055016 19319366 153 17896888852898464339 20511986 3 18334010622766019781 21860390 5 17677343701387663680 23559900 14 17908436753438297917 3052486 1 18200305644956087921 35225 105 17559652058138692566 50150288 127 16457199425906057341 5252454 2 17774734073637025131 > <PUBCHEM_SHAPE_MULTIPOLES> 676.78 8.65 5.17 3.63 6.86 2.32 0.06 -6.08 3.02 1.11 -2.22 -3 0.68 -4.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1409.995 > <PUBCHEM_SHAPE_VOLUME> 385.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005257 (ADP-Mannose)
