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Showing structure for CHEM042846: piprozoline
5911905 -OEChem-10131908443D 42 43 0 1 0 0 0 0 0999 V2000 0.2179 0.2205 -1.2684 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 -2.6360 -0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 1.0421 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 0.1831 -1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 0.2353 -0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -2.0494 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 1.4715 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 0.5291 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 2.3078 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 1.3347 1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 2.6166 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -0.5749 -1.2189 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2332 -1.8693 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -1.0552 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -3.2249 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -1.0299 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 -3.0023 2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 0.1091 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 2.2304 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 3.1615 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 1.2238 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 2.1018 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 1.1112 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -0.3855 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 3.2429 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 1.7653 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 0.7243 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 1.5802 2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 3.1243 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 3.3019 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -0.8315 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -3.5377 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -4.0543 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -1.8008 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -2.1861 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -2.7461 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -3.9079 2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 1.9676 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 2.7218 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 2.6769 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 3.4182 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 4.0825 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5911905 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 25 18 12 14 19 21 35 23 33 39 10 34 29 20 24 26 40 28 32 37 1 13 31 3 4 36 38 16 17 22 30 6 8 7 9 5 15 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.33 12 0.56 13 0.57 14 0.21 15 0.3 16 -0.14 18 0.71 19 0.28 2 -0.57 3 -0.43 34 0.15 4 -0.57 5 -0.81 6 -0.47 7 0.27 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 4 acceptor 1 5 cation 5 1 6 12 13 14 rings 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 005A356100000002 > <PUBCHEM_MMFF94_ENERGY> 33.7698 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17898022226264926205 10670039 82 17834967743243547436 11221954 11 18130227176586703464 11582403 64 15940859716069288493 11640471 11 18199739246423528893 11725454 13 16808106066793088797 12173636 292 18339641247401400670 12633257 1 18263905727656944104 12788726 201 17974568310092709554 13134695 92 17469033363573267811 13140716 1 18260541187172969866 13583140 156 18117847590680872913 13878862 14 17611732419770990109 13965767 371 18042106696840429556 14123250 116 17989211459891322873 14123255 52 18340207397163804061 14142880 1 18262503914064780413 14178342 30 18260823851839466118 146900 427 18197790908126029833 14787075 74 18198332047955589615 14955137 171 17905046954505292882 15295992 7 18410586084659958234 18186145 218 18272939293193597668 20510252 161 18195241345890991799 20671657 1 18266170630592909886 20671657 53 11599429248906962741 21524375 3 18337393746834498559 21731228 192 18259704497462964386 21864079 5 17916025646811989809 22182937 141 18271249412203734873 22749437 52 18199741600129716096 23419403 2 16972026752966521367 23557571 272 17760656163052243358 23558518 356 18336548342873226142 23559900 14 18131073706646539462 283562 15 18264765652486178735 31174 14 17537163545247914463 46194498 28 11598563925056709841 474 4 18270675368349748937 495365 180 17752758031616618813 5262128 65 11095585793488940223 526903 126 18271236235317826289 57003041 12 18409733992770188491 57100710 29 16697242197378910241 7399639 24 17699294566505433958 7808743 9 18117009981922466604 81228 2 17972042706209187702 84936 182 18267860579938440737 9981440 41 17914034650813715456 > <PUBCHEM_SHAPE_MULTIPOLES> 387.87 6.91 4.08 1.64 1.81 0.91 -0.45 -7.97 -0.3 1.01 -2.17 -0.08 0.11 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.185 > <PUBCHEM_SHAPE_VOLUME> 230.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042846: piprozoline
