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Showing structure for FDB030719 (CDP-glycerol)
439249 -OEChem-10201916123D 51 52 0 1 0 0 0 0 0999 V2000 -3.6419 1.1046 1.4232 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.4896 -0.6792 -0.9117 P 0 0 1 0 0 0 0 0 0 0 0 0 1.1373 2.5177 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 4.0363 -1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 1.9280 -2.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 2.0691 0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3951 -0.2968 0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 1.4085 -1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 0.7649 2.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0249 1.6636 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 -2.1259 -0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 -1.0176 -1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 0.3635 -1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -4.4458 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -5.1461 -0.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 0.9297 0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 -0.4600 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -2.3742 1.4996 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 2.7292 -1.0784 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0087 1.7512 -1.3214 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2074 2.7461 0.4416 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9549 2.0723 -0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1026 1.6510 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 0.0650 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 0.6612 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -1.0190 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 -1.2652 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -2.2053 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -3.6499 -0.8067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5753 -3.7768 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 2.4598 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 0.7238 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 3.7244 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 2.8859 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.7006 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 1.4843 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 4.6341 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 1.3297 -2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 0.2703 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -1.7020 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 0.2926 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -2.5815 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -3.0183 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -1.5627 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 -1.8361 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -4.0610 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 -3.4467 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 -3.1952 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -1.6704 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 -4.0946 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -5.1945 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 37 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 23 1 0 0 0 0 8 25 2 0 0 0 0 9 41 1 0 0 0 0 11 28 1 0 0 0 0 12 49 1 0 0 0 0 14 29 1 0 0 0 0 14 50 1 0 0 0 0 15 30 1 0 0 0 0 15 51 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439249 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 103 42 27 20 77 11 54 64 62 94 122 63 88 107 112 28 76 79 97 99 41 72 26 40 25 120 52 59 15 104 110 55 71 98 70 61 44 6 53 118 50 68 23 35 47 109 8 83 116 90 19 119 36 17 85 32 38 24 86 102 49 95 66 92 2 91 39 115 46 121 114 65 106 43 9 84 45 93 100 22 30 18 74 58 4 89 21 108 87 29 48 80 111 96 56 12 78 105 117 67 16 82 31 5 57 13 3 113 37 33 81 51 10 101 7 73 75 60 34 69 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 1.51 10 -0.7 11 -0.55 12 -0.77 13 -0.7 14 -0.68 15 -0.68 16 -0.47 17 -0.66 18 -0.85 19 0.28 2 1.51 20 0.28 21 0.28 22 0.58 23 0.28 24 -0.04 25 0.84 26 -0.14 27 0.49 28 0.28 29 0.28 3 -0.56 30 0.28 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.15 41 0.5 42 0.4 43 0.4 49 0.5 5 -0.68 50 0.4 51 0.4 6 -0.55 7 -0.54 8 -0.57 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 10 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 17 donor 1 18 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 acceptor 1 9 acceptor 5 3 19 20 21 22 rings 6 16 17 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0006B3D100000001 > <PUBCHEM_MMFF94_ENERGY> 36.1306 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.449 > <PUBCHEM_SHAPE_FINGERPRINT> 11513181 2 17775007842926072966 12422481 6 18050008792018607242 12633257 1 17917430887022846752 12788726 201 17557441052594421321 13122387 1 18411695469895775822 14840074 17 18334586702428455848 15297060 5 18130796654832354138 16067690 210 15266214709677673747 16120349 306 18271516507645834939 19930381 70 15386110667360046253 20600515 1 18200604695203283412 20764821 26 17835231256186393542 20775530 9 17906444785786469295 3027735 51 17980452621525742549 46194498 28 15936989555351569277 6287921 2 17983581801395892075 7064713 232 18130504119903055281 > <PUBCHEM_SHAPE_MULTIPOLES> 533.84 8.79 5.6 1.97 0.52 6.14 -0.24 0.93 -2.44 -0.03 1.8 -0.74 -0.93 -2.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1067.278 > <PUBCHEM_SHAPE_VOLUME> 316.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030719 (CDP-glycerol)
