| 9819053 |
| -OEChem-10052115153D |
|
|
| 40 43 0 0 0 0 0 0 0999 V2000 |
| -5.9711 -1.4266 -0.1229 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1566 1.6671 0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3820 -2.0710 -0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7460 -2.5331 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1161 -2.6874 0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1081 4.1079 0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3912 0.1527 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7375 -0.2986 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4205 -0.9597 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6970 -1.6889 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1183 1.4963 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8614 -1.0809 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0022 0.3097 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1232 -0.5184 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9376 -1.8934 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5276 -1.0951 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5770 -1.1830 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3393 2.1900 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3907 2.1047 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9172 -1.2119 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9667 -1.2999 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8310 3.4824 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8802 3.4008 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6368 -1.3145 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2561 2.3509 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0590 -3.0280 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1188 -0.0847 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9810 -1.0156 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0691 -1.1726 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1396 1.7479 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2305 1.5949 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4392 -1.2229 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5272 -1.3793 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0211 4.0672 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1091 3.9210 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9898 -3.6911 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9604 -2.2928 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5649 1.9441 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2814 2.2794 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0162 3.4048 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 24 1 0 0 0 0 |
| 2 13 1 0 0 0 0 |
| 2 25 1 0 0 0 0 |
| 3 9 1 0 0 0 0 |
| 3 10 1 0 0 0 0 |
| 3 26 1 0 0 0 0 |
| 4 10 1 0 0 0 0 |
| 4 15 2 0 0 0 0 |
| 5 15 1 0 0 0 0 |
| 5 36 1 0 0 0 0 |
| 5 37 1 0 0 0 0 |
| 6 22 2 0 0 0 0 |
| 6 23 1 0 0 0 0 |
| 7 8 1 0 0 0 0 |
| 7 9 2 0 0 0 0 |
| 7 11 1 0 0 0 0 |
| 8 10 2 0 0 0 0 |
| 8 13 1 0 0 0 0 |
| 9 12 1 0 0 0 0 |
| 11 18 2 0 0 0 0 |
| 11 19 1 0 0 0 0 |
| 12 16 2 0 0 0 0 |
| 12 17 1 0 0 0 0 |
| 13 14 2 0 0 0 0 |
| 14 15 1 0 0 0 0 |
| 14 27 1 0 0 0 0 |
| 16 20 1 0 0 0 0 |
| 16 28 1 0 0 0 0 |
| 17 21 2 0 0 0 0 |
| 17 29 1 0 0 0 0 |
| 18 22 1 0 0 0 0 |
| 18 30 1 0 0 0 0 |
| 19 23 2 0 0 0 0 |
| 19 31 1 0 0 0 0 |
| 20 24 2 0 0 0 0 |
| 20 32 1 0 0 0 0 |
| 21 24 1 0 0 0 0 |
| 21 33 1 0 0 0 0 |
| 22 34 1 0 0 0 0 |
| 23 35 1 0 0 0 0 |
| 25 38 1 0 0 0 0 |
| 25 39 1 0 0 0 0 |
| 25 40 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 9819053 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.6 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 3 |
| 2 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 36 |
| 1 -0.19 |
| 10 0.11 |
| 11 0.05 |
| 12 0.05 |
| 13 0.08 |
| 14 -0.15 |
| 15 0.41 |
| 16 -0.15 |
| 17 -0.15 |
| 18 -0.15 |
| 19 -0.15 |
| 2 -0.36 |
| 20 -0.15 |
| 21 -0.15 |
| 22 0.16 |
| 23 0.16 |
| 24 0.19 |
| 25 0.28 |
| 26 0.27 |
| 27 0.15 |
| 28 0.15 |
| 29 0.15 |
| 3 0.03 |
| 30 0.15 |
| 31 0.15 |
| 32 0.15 |
| 33 0.15 |
| 34 0.15 |
| 35 0.15 |
| 36 0.4 |
| 37 0.4 |
| 4 -0.57 |
| 5 -0.9 |
| 6 -0.62 |
| 7 -0.05 |
| 9 -0.2 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 3 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 10 |
| 1 2 acceptor |
| 1 3 cation |
| 1 3 donor |
| 1 5 donor |
| 1 6 acceptor |
| 3 4 5 15 cation |
| 5 3 7 8 9 10 rings |
| 6 12 16 17 20 21 24 rings |
| 6 4 8 10 13 14 15 rings |
| 6 6 11 18 19 22 23 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 25 |
|
|
| > <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> |
| 0095D3AD00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 83.416 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 50.859 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10165383 225 16820553998856222409 |
| 10411042 1 18410292476205872930 |
| 104564 63 18340771442486658777 |
| 10688039 33 18333168358340775629 |
| 1100329 8 17038377697030700914 |
| 11045515 52 18409442596846181543 |
| 11578080 2 17416094288198699313 |
| 12236239 1 17775004613611727731 |
| 12422481 6 17982759405901219553 |
| 12788726 201 18335412427160743386 |
| 13004483 165 18341043047681270907 |
| 13132413 78 18270409398637694921 |
| 13134695 92 18269833271777006317 |
| 13140716 1 18339648840940652521 |
| 13911987 19 17828784055077084300 |
| 14170010 4 18267582589029266963 |
| 14178342 30 18122331399178104034 |
| 14790565 3 17904495347281120101 |
| 14955137 171 17979096073132279930 |
| 15081414 286 18337110184756869965 |
| 1601671 61 18193556894098383449 |
| 17357779 13 18339066134374831965 |
| 17980427 26 17483939837895809645 |
| 1813 80 18271820024552743055 |
| 18785283 64 17683530898362559089 |
| 20739085 24 18267045958034094531 |
| 21041028 32 18411422795707409501 |
| 21236236 1 18266741269244841562 |
| 21478907 32 18338514136255692809 |
| 21641784 216 18261409822997222092 |
| 23175994 123 18260550043653867127 |
| 23558518 356 18189343385616135376 |
| 23559900 14 18335410241143520050 |
| 25147074 1 18263659389712502388 |
| 283562 15 18336544898214866666 |
| 3027735 51 18194399992079189907 |
| 350125 39 18339647750662543824 |
| 3886686 26 17253959002456004282 |
| 46194498 28 17532929618327429519 |
| 5104073 3 18122896535634428490 |
| 70251023 43 18410856521217887978 |
| 7164475 11 18411419467144788948 |
| 81228 2 18262521368732834209 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 481.42 |
| 8.54 |
| 4.31 |
| 1.14 |
| 2.48 |
| 4.52 |
| 0 |
| -7.96 |
| 0.48 |
| -0.95 |
| -0.09 |
| 0.79 |
| 0.49 |
| -0.54 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1083.401 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 256 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
