520098
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
    1.4717    1.5522   -0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.3864   -0.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.6767    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    0.9287   -0.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7099    0.3354   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -0.1238   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    1.9659    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -0.3866    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.2447   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -2.3077    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -1.9592    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    1.8135    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    1.4398   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -0.3568   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    1.1431   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    1.5011    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    2.6698    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    2.5795    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -0.6720    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -1.3096    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.2614    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -3.3383    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -2.7001    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    2.8949   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    1.3379   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    1.4898    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520098

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
10
15
12
11
14
13
9
6
3
8
4
5
2
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.16
12 0.28
2 -0.62
22 0.15
23 0.15
3 -0.62
4 0.14
6 0.17
9 0.39

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe
6 2 3 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0007EFA20000000A

>  <PUBCHEM_MMFF94_ENERGY>
38.6915

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11444816984776923281
12696612 119 18196378009122735915
13380535 76 18338510966939255934
14648413 74 18191583043262115809
16945 1 18339640036252511599
17841504 4 18191868920532708915
17990270 104 18194117408984676491
193761 8 18194683661620359309
19973954 147 18267022752294151865
20201158 50 18262514772116767491
20645477 70 18340197510861096279
20653091 64 18265333902344145930
21040471 1 18265611164084507132
21501502 16 18266181634663080081
2334 1 18122621918680901262
23552423 10 18339077064982327517
241688 4 17546159706077807522
2748010 2 18408323306345355375
5084963 1 18059006181626046395
528862 383 18334849528440649218
7364860 26 18342458097666029398
81228 2 17400913597425948442

>  <PUBCHEM_SHAPE_MULTIPOLES>
231.12
3.98
2.47
0.74
1.23
0.35
0.02
-1.01
0.26
-1.32
0.24
0.29
-0.08
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.486

>  <PUBCHEM_SHAPE_VOLUME>
135.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
