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Showing structure for CHEM022255: Cyclizine
6726 -OEChem-09042101253D 42 44 0 0 0 0 0 0 0999 V2000 1.1133 0.1035 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 0.1906 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 1.2857 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -1.1096 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -0.0086 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 1.4035 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -0.9925 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 1.2009 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 -1.3123 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 0.3029 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 1.5717 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 -2.4149 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 1.8917 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 -1.3535 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 2.6807 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -3.6100 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 3.0007 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 -2.5486 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 3.3951 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 -3.6769 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 2.2279 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 1.2278 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -1.3097 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -1.9880 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 -0.0187 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 2.2691 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 1.5973 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -0.9536 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 -1.8970 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 -0.5852 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 0.4200 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 1.1610 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 1.0209 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 -2.3750 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 1.5964 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 -0.5101 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 2.9874 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -4.4878 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 3.5532 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -2.6027 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 4.2574 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 -4.6076 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6726 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.81 10 0.27 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 3 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 5 0.56 6 0.27 7 0.27 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 2 cation 6 1 2 3 4 6 7 rings 6 8 11 13 15 17 19 rings 6 9 12 14 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001A4600000001 > <PUBCHEM_MMFF94_ENERGY> 65.6731 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.375 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18122897638924025701 11056379 131 18338807826963568334 11357001 24 18409450327370693386 11578080 2 17343768572342605987 12553582 1 17906740550356653022 12643181 29 18194972834429178822 12788726 201 18337934771159468491 13004483 165 18266176330141190403 13132413 78 17692267639036414533 13134695 92 17689433106639653279 13140716 1 18194688295852784827 13583140 156 17168147797538217240 136203 1 18410012164943253419 13681431 1 17396977332913666837 13965767 371 17838944465740505259 14178342 30 18335971026823632738 14787075 74 18271799087083287221 14844126 61 18338502145277241402 14955137 171 17186767176366274234 15042514 8 18337397148759852595 15309172 13 18119530925212635796 15906896 17 18342450426664664959 17980427 23 17271465791934587635 1813 80 17836385004407794062 20510252 161 18342175536020407849 20600515 1 17699313227816509939 21339142 126 18339361997339438422 21524375 3 18053653681665421637 21731228 192 18193845846671152857 22182313 1 18059872640508872070 2255824 54 17332804951133970967 22907989 373 18337125556165189772 23419403 2 17129281328764441107 23557571 272 18343022229025536204 23558518 356 18338800009400559119 23598288 3 18340205288782956270 2748010 2 18123491400429067854 283562 15 18190175866337455098 3091708 16 9128504528716928977 3380486 145 17979911941114984907 352729 6 18413109437585322356 394222 165 17480296769510216369 4340502 62 17975989665871012089 4409770 3 18409441518614386935 474 4 17836924503750023585 474229 33 18337954494134269969 5104073 3 18336252506507040720 57672749 33 17402617840354172675 6138700 20 17332244196041694262 633830 44 17769372716963394532 6443956 14 17689714581626685671 7364860 26 17331960521866771037 81228 2 18261965136208347531 84936 182 17624404286526756544 90316 7 18196664105410703003 9709674 26 18342455928971367254 9981440 41 17628879505400066840 > <PUBCHEM_SHAPE_MULTIPOLES> 401.63 6.25 4.89 1.11 10.9 1.74 -0.06 -2.02 -0.72 -6.47 -0.38 -0.7 -0.01 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 859.272 > <PUBCHEM_SHAPE_VOLUME> 220.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022255: Cyclizine
