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Showing structure for CHEM027189: 13-Oxocryptopine
131751339 -OEChem-03242303233D 49 52 0 1 0 0 0 0 0999 V2000 -4.7429 1.4180 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0837 -0.5719 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 0.7551 -0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -2.0797 -0.7026 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -1.9011 -0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -0.3838 2.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 1.6547 -0.8182 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2660 2.6914 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 1.5435 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 2.3169 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 0.2484 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 1.1638 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 -1.0382 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 0.2891 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -0.1869 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 1.9283 -2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 -0.8469 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 -1.2822 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 -2.1979 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 -0.5860 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 1.4535 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 -2.1049 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 -1.2104 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 0.4336 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -0.8971 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0705 0.8653 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 0.9431 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 -2.4179 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 3.6372 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 2.8845 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 2.4101 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 1.5993 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 2.1240 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 3.2004 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 1.9470 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 2.8874 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 1.1391 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -3.1859 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 2.4889 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 -2.9949 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -2.2529 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5699 1.2675 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6303 1.1776 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4969 1.1876 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 0.0268 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2560 1.7716 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6393 -3.2061 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 -1.6326 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 -2.8487 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751339 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 10 14 15 11 3 5 8 13 9 2 1 16 12 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.09 14 0.08 15 0.09 16 0.27 17 0.08 18 0.48 19 -0.15 2 -0.36 20 0.48 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.56 27 0.28 28 0.28 3 -0.36 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.36 6 -0.57 7 -0.81 8 0.27 9 0.41 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 1 2 14 17 26 rings 6 11 13 14 17 19 22 rings 6 12 15 21 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 4 > <PUBCHEM_CONFORMER_ID> 07DA5DAB00000004 > <PUBCHEM_MMFF94_ENERGY> 114.0672 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.91 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17125893785000613784 10906281 52 17969510492798089736 11578080 2 13469313695022383001 12011746 2 18336541634550930797 12236239 1 17967530181428409235 13402501 40 18411700976217591358 13533116 47 17346319263574039698 13583140 156 16055176103028122171 14341114 176 18412268346066711779 14347332 77 18044089056281295018 14790565 3 18337394812319054361 14955137 171 18261971712425906617 15183329 4 18343306946222617714 15196674 1 18411136943752848899 15848702 151 18412825810946073239 1601671 61 18410290324173653961 17349148 13 11527947884993249523 17492 89 18121780792866310563 1813 80 17313098674617466733 18681886 176 18270953665620119817 19141452 34 18412824715914061599 19319366 153 17385715898741722730 20691752 17 17313933251219152545 21267235 1 18336550533892064067 21279426 13 18339642222654564229 21285901 2 18409733928751679436 221357 26 18411417297806561132 22182313 1 18264746849134921244 23352939 185 18343868818149947040 23402539 116 18261950842636385738 23559900 14 18271800263672042633 3004659 81 18409452454097163398 335352 9 18411135836368795973 350125 39 18409727369952009288 404807 14 17052201921341272423 4073 2 18187368782997541730 4325135 7 18333452054332712012 437815 12 18059860515262099110 5104073 3 18411134753298618234 58260988 393 15213293080771587445 59755656 215 18412267242597928126 59755656 520 16443341005145035890 6328613 192 18408606972167415117 > <PUBCHEM_SHAPE_MULTIPOLES> 536.03 13.1 2.71 1.16 1.5 0 -0.18 -1.94 -1.09 0.5 -0.71 0.42 0.13 1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1175.645 > <PUBCHEM_SHAPE_VOLUME> 289.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027189: 13-Oxocryptopine
