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Showing structure for CHEM035657: Prostaglandin B2
17753968 -OEChem-10101908523D 54 54 0 1 0 0 0 0 0999 V2000 -0.2993 4.4472 -1.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 -0.9122 0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 -1.8620 -1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -2.8914 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 1.8423 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 1.0873 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 0.0099 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 1.0765 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9295 3.2188 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 1.8494 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 -0.0474 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 3.1515 -1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0669 -0.9941 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 1.9425 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 1.5627 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 2.6522 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 0.5724 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -2.2315 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 -2.5046 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 0.6550 2.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -3.7741 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -3.5274 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 -2.7839 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 -2.5392 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 1.8666 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 2.8729 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 1.6937 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 0.6780 2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 3.9449 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 3.6124 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 1.4422 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 1.1449 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 2.5055 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 -0.5311 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 -1.3058 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 2.6335 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 2.3563 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 0.9967 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 3.2502 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 -0.1197 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 0.1592 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 -2.9669 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -1.8004 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1266 1.0321 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 1.3195 3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5806 -0.3362 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 -4.4494 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -4.2955 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 4.3595 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -4.4924 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -2.9574 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -3.3712 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -1.8051 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 -1.6951 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 49 1 0 0 0 0 2 11 2 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17753968 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 148 9 70 81 56 128 62 108 100 39 43 157 143 113 68 42 112 82 32 64 159 47 45 38 75 74 54 123 125 116 110 160 146 26 92 36 66 51 52 135 85 150 41 10 27 136 149 44 17 73 78 8 71 126 155 161 96 124 127 15 76 31 119 22 101 7 89 141 152 98 83 138 154 49 16 106 111 105 104 65 95 59 30 91 6 109 58 130 93 24 86 99 147 46 25 162 33 72 67 69 120 115 18 121 140 134 63 60 80 11 35 131 90 132 122 57 77 20 3 50 142 118 55 12 34 158 144 156 88 97 53 28 79 129 145 87 19 103 133 14 13 139 4 153 40 5 61 114 117 23 102 29 94 37 21 48 107 137 84 2 151 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.68 11 0.49 12 0.42 13 0.28 15 -0.15 16 -0.29 18 -0.29 19 -0.29 2 -0.57 21 0.14 23 0.06 24 0.66 3 -0.65 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 49 0.4 5 0.14 54 0.5 6 -0.14 7 -0.12 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 21 22 23 hydrophobe 4 9 10 14 17 hydrophobe 5 5 6 7 8 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 7 > <PUBCHEM_CONFORMER_ID> 010EE77000000001 > <PUBCHEM_MMFF94_ENERGY> 13.5374 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.805 > <PUBCHEM_SHAPE_FINGERPRINT> 12038231 1 18410578400720950359 12553582 1 18334866038458887869 12633257 1 18201434766273363608 12788726 201 17479761732907577313 13122387 1 18194681462892321119 1361 2 18121206598988981149 14178342 30 18342174500743521733 14790565 3 16603208076374828260 15003188 8 18410851028212529513 17093844 170 18339908424474161126 19734167 9 18129653222663157640 20765182 20 17976581314578777129 21315764 21 17397794240537064327 21796203 349 17900582039426662312 3052486 1 18408327704956466550 338550 245 18268443489279905795 445580 102 17401780622584885095 5282274 181 18342461434607808896 59444896 2 17389679793332741164 6438718 38 18059852891537133878 9543594 6 18341909471586828251 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 8.7 5.83 1.74 3.26 1.35 0.31 -0.12 5.32 2.91 -2.31 0.63 -0.82 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 929.76 > <PUBCHEM_SHAPE_VOLUME> 280.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM035657: Prostaglandin B2
