70679361
  -OEChem-04232403333D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.1335   -0.3016    1.2669 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -1.2026   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    2.5378   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    2.2542    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -1.4444    1.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834   -1.6289   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -0.8283   -1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    0.1414    0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.3227    0.2438 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9297    0.1296   -0.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3244    1.2227   -0.3446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9452   -0.1488   -0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2125   -1.1961    0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2989   -0.3311   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -0.3410   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.1857    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    1.3949    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    0.2155   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    1.4061   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -2.0165   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.2443   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306    0.3916   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.4748    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    2.4803   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    2.3088   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -2.4084    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -1.7223   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -0.6349    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -0.6873    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.8762    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679361

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
13
2
11
6
7
10
12
5
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.3
11 0.28
12 0.62
13 0.56
14 0.28
15 0.57
16 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
6 2 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04367B4100000001

> <PUBCHEM_MMFF94_ENERGY>
31.2875

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.954

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18335699463866582501
11132069 177 18340206289220425780
11206711 2 18260824878315648485
11680986 33 18046628090237427216
12032990 46 18413109484793221135
13024252 1 17821731623975956603
14115302 16 17530965830009003878
14614273 12 17896593986118967461
14911166 2 18334004017237414287
14993402 34 18411973680855324311
15219456 202 17845936221832209846
15775835 57 18191588553889571704
16945 1 18409455799090417595
18186145 218 17458356225531161124
187816 3 18113896078470298466
20510252 161 18202281373052072224
20645477 70 18195796600064963423
21029758 11 18341043098925771529
21501502 16 18120931711547590363
23402539 116 18340474625934324334
23557571 272 18202286883911590836
23559900 14 18199749129855563534
2748010 2 18196660583690260879
43471831 8 18261950726662252138
5084963 1 18202562916748031961
7364860 26 18055913448976094536
81228 2 18337402521948647224

> <PUBCHEM_SHAPE_MULTIPOLES>
281.8
6.39
1.89
0.98
4.39
1.05
0.09
-1.94
-0.74
-1.04
0.02
0.18
-0.29
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.872

> <PUBCHEM_SHAPE_VOLUME>
162.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$