| 9797919 |
| -OEChem-10052115143D |
|
|
| 40 42 0 0 0 0 0 0 0999 V2000 |
| -6.2772 -2.3878 -0.0392 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8318 1.2882 -1.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8606 0.4593 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5398 1.1166 0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0178 -4.4016 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6507 1.8555 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4141 2.4064 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1095 -0.1486 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0766 -1.6383 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7006 2.6857 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2275 3.7876 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7029 1.5664 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5139 4.0669 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2774 4.6179 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6765 0.2765 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4313 -2.1883 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6929 -2.4530 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0659 -0.1969 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3717 -0.0525 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3856 -3.5679 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6801 -3.8210 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1847 -1.0246 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4907 -0.8802 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8972 -1.3663 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3787 0.0692 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9190 0.2549 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0803 -0.1256 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6798 2.3049 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7314 4.2293 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3308 4.7140 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1321 5.6934 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3099 1.4227 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7335 -1.5735 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4086 -2.0486 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5688 0.0209 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0632 0.3206 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6517 -4.0543 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3874 -4.5076 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4909 -1.3969 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0361 -1.1382 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 24 1 0 0 0 0 |
| 2 12 2 0 0 0 0 |
| 3 6 1 0 0 0 0 |
| 3 8 1 0 0 0 0 |
| 3 27 1 0 0 0 0 |
| 4 12 1 0 0 0 0 |
| 4 15 1 0 0 0 0 |
| 4 32 1 0 0 0 0 |
| 5 20 2 0 0 0 0 |
| 5 21 1 0 0 0 0 |
| 6 7 1 0 0 0 0 |
| 6 10 2 0 0 0 0 |
| 7 11 2 0 0 0 0 |
| 7 12 1 0 0 0 0 |
| 8 9 1 0 0 0 0 |
| 8 25 1 0 0 0 0 |
| 8 26 1 0 0 0 0 |
| 9 16 2 0 0 0 0 |
| 9 17 1 0 0 0 0 |
| 10 13 1 0 0 0 0 |
| 10 28 1 0 0 0 0 |
| 11 14 1 0 0 0 0 |
| 11 29 1 0 0 0 0 |
| 13 14 2 0 0 0 0 |
| 13 30 1 0 0 0 0 |
| 14 31 1 0 0 0 0 |
| 15 18 2 0 0 0 0 |
| 15 19 1 0 0 0 0 |
| 16 20 1 0 0 0 0 |
| 16 33 1 0 0 0 0 |
| 17 21 2 0 0 0 0 |
| 17 34 1 0 0 0 0 |
| 18 22 1 0 0 0 0 |
| 18 35 1 0 0 0 0 |
| 19 23 2 0 0 0 0 |
| 19 36 1 0 0 0 0 |
| 20 37 1 0 0 0 0 |
| 21 38 1 0 0 0 0 |
| 22 24 2 0 0 0 0 |
| 22 39 1 0 0 0 0 |
| 23 24 1 0 0 0 0 |
| 23 40 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 9797919 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 6 |
| 12 |
| 8 |
| 20 |
| 26 |
| 10 |
| 25 |
| 23 |
| 11 |
| 28 |
| 19 |
| 4 |
| 22 |
| 18 |
| 9 |
| 5 |
| 15 |
| 16 |
| 7 |
| 17 |
| 3 |
| 24 |
| 2 |
| 27 |
| 14 |
| 21 |
| 13 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 38 |
| 1 -0.18 |
| 10 -0.15 |
| 11 -0.15 |
| 12 0.54 |
| 13 -0.15 |
| 14 -0.15 |
| 15 0.12 |
| 16 -0.15 |
| 17 -0.15 |
| 18 -0.15 |
| 19 -0.15 |
| 2 -0.57 |
| 20 0.16 |
| 21 0.16 |
| 22 -0.15 |
| 23 -0.15 |
| 24 0.18 |
| 27 0.4 |
| 28 0.15 |
| 29 0.15 |
| 3 -0.87 |
| 30 0.15 |
| 31 0.15 |
| 32 0.37 |
| 33 0.15 |
| 34 0.15 |
| 35 0.15 |
| 36 0.15 |
| 37 0.15 |
| 38 0.15 |
| 39 0.15 |
| 4 -0.55 |
| 40 0.15 |
| 5 -0.62 |
| 6 0.1 |
| 7 0.09 |
| 8 0.51 |
| 9 -0.14 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 6 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 8 |
| 1 2 acceptor |
| 1 3 cation |
| 1 3 donor |
| 1 4 donor |
| 1 5 acceptor |
| 6 15 18 19 22 23 24 rings |
| 6 5 9 16 17 20 21 rings |
| 6 6 7 10 11 13 14 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 24 |
|
|
| > <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> |
| 5 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0095811F00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 85.3252 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 40.596 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10928967 22 18193287294933859755 |
| 11049842 53 14853260171820504305 |
| 114674 6 18260267498650155523 |
| 11991303 11 17467917815028563900 |
| 12107183 9 18198921214695607737 |
| 12173636 292 9005328435986257104 |
| 12293681 25 18046592699575423013 |
| 12553582 1 18339079289828322662 |
| 12788726 201 17758688741069562682 |
| 12990986 174 17977379430971602010 |
| 13533116 47 18338805632335552283 |
| 13631057 29 18191877713064292278 |
| 13692114 37 17550943028746597488 |
| 13785724 45 18198917928634091191 |
| 138480 1 18410854347937444962 |
| 14251757 5 17475803048439085766 |
| 14844126 61 17543347159855888026 |
| 14863182 85 18263927816320566332 |
| 14866123 147 17618784652864640585 |
| 15142526 21 17266375142939156537 |
| 15422964 175 18338786828420422256 |
| 17492 89 18341334465892361019 |
| 17818456 19 17845387557061939105 |
| 17859628 70 18339081600451993719 |
| 19427546 62 17617095149990311121 |
| 20028762 73 18127126609625396046 |
| 20645477 70 18189606319176986913 |
| 20775530 9 18189062992528357466 |
| 21133410 38 17694242345152755019 |
| 21133410 58 18266716066651686367 |
| 21197605 99 17759807339817741755 |
| 21285901 2 17459454710709453853 |
| 22849339 104 17261046420032617462 |
| 23728640 28 17113815190149476632 |
| 23845131 108 17404576070674622353 |
| 3117164 225 18269005211073446033 |
| 3421961 26 18410854382228728505 |
| 3737641 26 18340497651528077198 |
| 463206 1 18261963950782355547 |
| 5265222 85 15601186150514548950 |
| 5309563 4 18411418367216819502 |
| 613672 6 18122600804600770126 |
| 7097593 13 18343309171274575185 |
| 86090 222 17459206221118877211 |
| 9658208 31 17404305591051910296 |
| 9777508 108 16828118676787646176 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 474.97 |
| 10.14 |
| 6.61 |
| 1.24 |
| 17.77 |
| 0.29 |
| 0.08 |
| -9.31 |
| -0.68 |
| -10.64 |
| -0.17 |
| 0.37 |
| -0.49 |
| 0.59 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1020.869 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 261.1 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
