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Showing structure for CDB005707 (5-Methyl-N-pyridin-2-yl-2,3-dihydropyrrole)
134863811 -OEChem-12282221413D 24 25 0 0 0 0 0 0 0999 V2000 0.8131 0.2134 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -1.0380 0.4822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 1.5358 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 1.2205 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 -0.7634 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -0.2385 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 0.1051 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -2.1758 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 1.1920 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7019 1.0999 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.0910 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 -0.0599 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 2.0571 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 2.1689 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 1.4095 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 1.8207 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 -0.7800 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -2.7270 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -2.2163 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -2.6984 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 2.1008 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 1.9285 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 -2.0169 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 -0.1543 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 134863811 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 -0.15 11 0.16 12 -0.15 17 0.15 2 -0.62 21 0.15 22 0.15 23 0.15 24 0.15 3 0.37 4 0.14 5 -0.04 6 -0.29 7 0.41 8 0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 2 acceptor 5 1 3 4 5 6 rings 6 2 7 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 0809DBC300000001 > <PUBCHEM_MMFF94_ENERGY> 44.2677 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18409162203711073701 107287 299 18272940444181302046 11471102 20 18341609304511635677 12524768 44 18335421253249626543 12897270 3 18410575093274158052 12932764 1 17132105845060337937 13380535 76 18409443713052583130 14144814 61 18410293588327732441 14325111 11 18409165515130599017 14648413 74 18409729538868159376 15219456 202 18410575076078432069 15775835 57 17988080109649382116 16945 1 18412266129278043861 17844478 74 18187938282728096609 17990270 104 18339924809922348126 18186145 218 18266458707256114429 19973954 147 18410858724388040597 200 152 17989196062791710461 20201158 50 18411136913651297395 20279233 1 18408321077468325127 20645477 70 18271801264399383759 20871998 184 18194407907867153999 21501502 16 18410011009491542569 23402539 116 18188756353680806623 23402655 69 18342446011929018477 23552423 10 18114186332417996015 23559900 14 17762332514806186742 2748010 2 18337111172335279167 3248919 1 18341323414387614041 369184 2 18341894095529990505 581208 293 18343014527627012766 6333449 129 18335416881115350485 69090 78 18412257346682015775 7364860 26 18342738468920735766 8809292 202 18260835899064729266 > <PUBCHEM_SHAPE_MULTIPOLES> 236.99 5.25 1.81 0.71 0.92 0.42 -0.01 -0.39 0.18 -0.65 -0.15 0.06 0.04 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 500.849 > <PUBCHEM_SHAPE_VOLUME> 132.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005707 (5-Methyl-N-pyridin-2-yl-2,3-dihydropyrrole)