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Showing structure for CHEM045678: cotarnine
285431 -OEChem-10101916363D 46 48 0 0 0 0 0 0 0999 V2000 -1.4679 5.2967 -0.8089 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 5.2907 1.6706 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 5.2920 -0.8200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -1.9069 0.4121 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 -1.9060 0.4121 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.1573 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.3544 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.9551 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.0996 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -1.1348 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -1.1333 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 3.1159 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 2.3475 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 2.4920 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 -1.5689 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -1.5668 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 4.6044 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 -0.8448 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 -2.6863 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7217 -2.6888 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 -0.8426 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 -1.2477 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 -3.0886 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -3.0917 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -1.2447 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7148 -2.3711 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7165 -2.3679 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -1.4803 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.3758 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6244 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 -1.3864 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 -0.0441 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 -1.3850 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -0.0427 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 2.7702 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 3.0689 -2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 0.0310 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 -3.2558 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 -3.2582 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 0.0330 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6918 -0.6870 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -3.9632 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4534 -3.9667 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 -0.6838 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7144 -2.6850 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 -2.6811 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 14 2 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 285431 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 6 14 11 9 10 12 8 13 4 17 5 7 2 16 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.29 10 0.37 11 0.37 12 -0.14 13 -0.15 14 -0.15 15 -0.14 16 -0.14 17 1.01 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.15 3 -0.29 30 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.46 6 0.6 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 5 4 5 6 10 11 hydrophobe 6 15 18 20 22 24 26 rings 6 16 19 21 23 25 27 rings 6 7 8 9 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 00045AF700000001 > <PUBCHEM_MMFF94_ENERGY> 70.9006 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 102385 1 17688031228977395115 10411042 1 18410012139015551311 10764073 3 17417536791461653609 11007060 377 10737587019515077727 11331351 85 18271811198600586643 11646440 116 18334301967361234034 11763715 3 18264227828454786798 12058002 1 17557461843935762023 12166972 35 17821732740926573150 12516196 113 18410292523097455674 12788726 201 18262814986051608734 13590594 115 18409454687300458729 13673619 4 17894631474624505015 13955234 65 17979359977872425795 14068700 675 18260551100284517598 14150022 121 18130225961369071576 14347332 77 18192427477305117122 14394314 77 18337955593451063683 14849402 71 18194127545518627017 14955137 171 18410015472242852699 15021287 119 18341896333730944643 15064981 194 18124043338957267484 15131766 46 16126941206358407010 15198563 99 18337671888990395564 15927050 60 17619353547010445846 17980427 26 17695620045425888469 1813 80 18410289237457400154 20238998 120 18413105061071936217 21424621 283 8790881874048397002 23559900 14 18264765648850646611 23845131 108 17402615147325769232 24180151 214 17120843298423876817 24771293 8 18128808819529582650 24771750 20 17611754804844539836 249057 25 17773890860558174867 283562 15 18261955120529931474 3103668 31 18190175699023790757 3534868 343 18261407628696351086 3886686 26 17182473128826954898 4408954 87 17339585704326905313 4409770 3 18120090577227285941 469060 322 18337964376532109458 5219985 9 18408887338699626630 5385378 56 17978231883105887305 58083652 198 18338783602762807143 6086070 43 18263342790831238743 77188 2 18411419535511201604 9962374 69 18198620133299464927 > <PUBCHEM_SHAPE_MULTIPOLES> 568.96 14.72 7.98 1.27 0.04 17.02 0.11 -27.4 2.68 -0.03 -0.47 0 0.8 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1151.657 > <PUBCHEM_SHAPE_VOLUME> 330.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045678: cotarnine
