| 11712649 |
| -OEChem-10052115113D |
|
|
| 49 53 0 0 0 0 0 0 0999 V2000 |
| -2.5244 3.9221 2.8741 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2766 1.8570 -1.1377 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6160 -1.4656 -0.5284 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0107 1.5150 -0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4125 3.0555 -1.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2033 -1.7617 0.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0808 -1.2169 0.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0426 -3.5916 0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9861 -2.3409 -0.3194 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8127 0.0126 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1557 0.3732 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2171 -1.2646 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9329 -2.4587 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0822 -0.4803 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3737 -2.4946 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9319 0.1845 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0250 0.9218 2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6782 1.5779 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2456 -3.5927 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5462 2.1245 2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8747 2.4488 2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6362 -2.3870 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4732 1.3353 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1715 -0.3550 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9133 -1.2876 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2676 1.9568 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9658 0.2667 -2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5138 1.4226 -2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4735 0.0070 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2766 -1.5343 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7541 0.8015 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3929 1.0504 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1960 -0.4909 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7129 1.8891 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7275 -3.5322 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5036 -2.1222 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0148 0.6926 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7233 1.8362 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7266 -4.5656 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0981 2.7903 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3827 -3.2661 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9153 2.8568 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9362 -0.1494 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1322 1.9066 -3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4302 0.2390 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6337 -2.5368 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0286 2.0481 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2474 -0.7242 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6250 2.2752 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 21 1 0 0 0 0 |
| 2 23 1 0 0 0 0 |
| 3 24 1 0 0 0 0 |
| 4 34 1 0 0 0 0 |
| 4 49 1 0 0 0 0 |
| 5 34 2 0 0 0 0 |
| 6 14 2 0 0 0 0 |
| 6 15 1 0 0 0 0 |
| 7 12 2 0 0 0 0 |
| 7 22 1 0 0 0 0 |
| 8 19 1 0 0 0 0 |
| 8 22 2 0 0 0 0 |
| 9 22 1 0 0 0 0 |
| 9 25 1 0 0 0 0 |
| 9 41 1 0 0 0 0 |
| 10 11 2 0 0 0 0 |
| 10 12 1 0 0 0 0 |
| 10 17 1 0 0 0 0 |
| 11 14 1 0 0 0 0 |
| 11 18 1 0 0 0 0 |
| 12 13 1 0 0 0 0 |
| 13 15 1 0 0 0 0 |
| 13 19 2 0 0 0 0 |
| 14 16 1 0 0 0 0 |
| 15 35 1 0 0 0 0 |
| 15 36 1 0 0 0 0 |
| 16 23 2 0 0 0 0 |
| 16 24 1 0 0 0 0 |
| 17 20 2 0 0 0 0 |
| 17 37 1 0 0 0 0 |
| 18 21 2 0 0 0 0 |
| 18 38 1 0 0 0 0 |
| 19 39 1 0 0 0 0 |
| 20 21 1 0 0 0 0 |
| 20 40 1 0 0 0 0 |
| 23 26 1 0 0 0 0 |
| 24 27 2 0 0 0 0 |
| 25 29 2 0 0 0 0 |
| 25 30 1 0 0 0 0 |
| 26 28 2 0 0 0 0 |
| 26 42 1 0 0 0 0 |
| 27 28 1 0 0 0 0 |
| 27 43 1 0 0 0 0 |
| 28 44 1 0 0 0 0 |
| 29 32 1 0 0 0 0 |
| 29 45 1 0 0 0 0 |
| 30 33 2 0 0 0 0 |
| 30 46 1 0 0 0 0 |
| 31 32 2 0 0 0 0 |
| 31 33 1 0 0 0 0 |
| 31 34 1 0 0 0 0 |
| 32 47 1 0 0 0 0 |
| 33 48 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 11712649 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 19 |
| 12 |
| 3 |
| 15 |
| 11 |
| 17 |
| 9 |
| 5 |
| 4 |
| 10 |
| 18 |
| 8 |
| 16 |
| 2 |
| 6 |
| 14 |
| 7 |
| 13 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 46 |
| 1 -0.18 |
| 11 0.09 |
| 12 0.31 |
| 13 -0.14 |
| 14 0.28 |
| 15 0.39 |
| 16 0.09 |
| 17 -0.15 |
| 18 -0.15 |
| 19 0.16 |
| 2 -0.19 |
| 20 -0.15 |
| 21 0.18 |
| 22 0.72 |
| 23 0.19 |
| 24 0.19 |
| 25 0.1 |
| 26 -0.15 |
| 27 -0.15 |
| 28 -0.15 |
| 29 -0.15 |
| 3 -0.19 |
| 30 -0.15 |
| 31 0.09 |
| 32 -0.15 |
| 33 -0.15 |
| 34 0.63 |
| 37 0.15 |
| 38 0.15 |
| 39 0.15 |
| 4 -0.65 |
| 40 0.15 |
| 41 0.4 |
| 42 0.15 |
| 43 0.15 |
| 44 0.15 |
| 45 0.15 |
| 46 0.15 |
| 47 0.15 |
| 48 0.15 |
| 49 0.5 |
| 5 -0.57 |
| 6 -0.7 |
| 7 -0.62 |
| 8 -0.62 |
| 9 -0.6 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 4.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 12 |
| 1 4 acceptor |
| 1 5 acceptor |
| 1 6 acceptor |
| 1 7 acceptor |
| 1 9 donor |
| 3 4 5 34 anion |
| 4 7 8 9 22 cation |
| 6 10 11 17 18 20 21 rings |
| 6 16 23 24 26 27 28 rings |
| 6 25 29 30 31 32 33 rings |
| 6 7 8 12 13 19 22 rings |
| 7 6 10 11 12 13 14 15 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 34 |
|
|
| > <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> |
| 4 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 00B2B88900000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 127.7893 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 60.981 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10794284 68 17346056506344316073 |
| 11135609 187 18410292493238042841 |
| 11297750 10 17763463220217016107 |
| 11387372 6 12490977375332666815 |
| 11445158 3 17900579883785557201 |
| 11505856 67 17701550506536198529 |
| 117089 54 12534761933720944589 |
| 12788726 201 17414986951842194465 |
| 131258 43 16270502248820379953 |
| 13690498 29 18199174265573953023 |
| 13726171 33 17314497142657103509 |
| 13911987 19 18272088314069863271 |
| 13947920 24 18333730234378390465 |
| 14289585 56 14596874590051050717 |
| 14512766 119 17977121360010335092 |
| 14556957 393 17988359273987143077 |
| 14739800 52 16878490233654830497 |
| 14767858 380 18202279203940554598 |
| 14904525 67 17100007631183343365 |
| 14931854 50 18272654541346627372 |
| 15064981 113 17775008943339313078 |
| 15064986 96 10737555082533565557 |
| 15289351 153 18273217522462436040 |
| 15513586 35 16958203964034883324 |
| 16989378 47 16700586070284940773 |
| 16991981 162 16700066919880801880 |
| 16992787 43 18413112767013145385 |
| 16994733 274 16950838091127599405 |
| 1813 80 16056298580146541067 |
| 19438510 23 16806161039324302917 |
| 20511986 3 18261386806799965778 |
| 21033648 144 18260559904872430934 |
| 21033648 29 16588315955806122130 |
| 21049683 271 17833842942262484219 |
| 21403212 168 12107775320563282083 |
| 23559900 14 18127411361762809672 |
| 23569914 2 15361036576073383053 |
| 2838139 119 17604138221173060503 |
| 3383291 50 16515692173441229985 |
| 3388396 114 18272934899732515800 |
| 4173938 306 18340188792304689400 |
| 48014 12 17899157163379325652 |
| 5372103 7 18040987427962055725 |
| 563151 74 16008742490379452352 |
| 6036956 94 18267601275968579800 |
| 6058803 2 17698447628444440515 |
| 6371009 1 18340199688472630418 |
| 6669772 16 17772165755760263296 |
| 6677587 24 16883523755459922135 |
| 9981440 41 16660648406281199019 |
| 999808 66 10303824181036680132 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 655.36 |
| 15.89 |
| 4.05 |
| 2.46 |
| 24.19 |
| 0.18 |
| -0.05 |
| -7.94 |
| 13.05 |
| 0.51 |
| -2.24 |
| -4.3 |
| -2.52 |
| -1.23 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1466.049 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 344.9 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
