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Showing structure for CHEM027334: Piperolactam A
3081016 -OEChem-03242323383D 31 34 0 0 0 0 0 0 0999 V2000 -2.9832 2.4102 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 2.8599 0.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 -3.0127 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -2.9968 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -0.7700 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 0.4780 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 -1.9620 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -0.9932 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 0.4666 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 -0.7903 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 -2.0088 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 1.5629 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 -2.4548 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 0.0553 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 1.3469 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 1.6450 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -0.8039 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 1.6024 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 0.3821 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4337 2.9832 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 -2.9620 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -3.9802 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 -0.1085 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 2.6307 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 -1.7452 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5256 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5273 0.3517 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 3.4411 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 3.3128 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 3.8525 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 2.2626 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3081016 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 11 -0.15 12 0.08 13 0.54 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.28 21 0.15 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.57 4 -0.55 7 0.12 8 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 5 4 5 7 8 13 rings 6 5 6 7 9 10 11 rings 6 5 6 8 12 14 15 rings 6 9 10 16 17 18 19 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> 9 > <PUBCHEM_CONFORMER_ID> 002F033800000001 > <PUBCHEM_MMFF94_ENERGY> 87.3917 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.856 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18198601360196660200 10411042 1 17978511167391112842 10493431 412 18270411503197979233 10608611 8 18341331184336880392 10616163 171 18411704322229275358 10688039 33 18042689592964676243 10693767 8 17337576857374137383 10967382 1 18050851018015114840 1100329 8 18048592616869052490 11370993 70 18265327309474842652 12173636 292 18410853282690519452 12403259 226 18126846229664678002 12500047 106 18410289181865626212 12553582 1 17907300210222661654 12730499 353 17974571287223120157 13027679 85 17907579482023359967 13140716 1 18411981351756436546 13583140 156 17022615355990295521 138480 1 16825589186105420011 14178342 30 18336812178851652120 14223421 5 18268992162471904024 14790565 3 16535400112015983161 15196674 1 18411139108922800656 15309172 13 18267595597630872297 15442244 35 18409728431383814474 16752209 62 18339631321774378530 16945 1 18267589009272255258 17357779 13 18124861602666015143 19591789 44 18339085882734822035 20510252 161 18270966872343822666 20739085 24 17615148988934022419 20905425 154 18269842076322806646 21029758 11 18052252083834855615 21029758 27 17976268155106440811 21267235 1 18194693785385907062 21501502 16 18409448102962690858 21524375 3 18044379318275296361 22182313 1 18266195941246394951 23227448 37 18411700971706281445 2334 1 18411702122773197786 23402539 116 18127968822246872886 23557571 272 18200326531999207654 23558518 356 18261114105729472634 23559900 14 18200595792474167062 238 59 17250299849022319557 2748010 2 18339091388645440599 3091708 16 8984107865907059713 335352 9 18194683666442594326 350125 39 18410300223941291881 352729 6 18341334370801661418 474 4 17980199682491607481 5104073 3 18412544345139410362 633830 44 17698728008547537541 7097593 13 17971174955739186522 7364860 26 17763182436381028910 81228 2 18191024710287521441 8272917 22 17764870187268268117 84936 182 17767675066657320305 9709674 26 18343868788348958846 > <PUBCHEM_SHAPE_MULTIPOLES> 389 6.36 3.72 0.66 3.65 0.45 0.04 -2.51 0.48 -3.43 0.25 -0.13 -0.14 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 899.924 > <PUBCHEM_SHAPE_VOLUME> 200.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027334: Piperolactam A
