69667524
  -OEChem-12282221033D

 22 22  0     0  0  0  0  0  0999 V2000
    2.3167   -0.0296    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    1.6191    0.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -0.7036   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -1.9057   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    0.5056    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -0.7747   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -2.9175    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.6608    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    0.3498    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.5119    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    1.6838   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -1.6485   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.3913   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -1.6988   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -2.4783    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -3.7841    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -3.2756    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    0.3177   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    2.4165    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    2.4690   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    2.1337   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    1.1826   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69667524

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.16
11 0.06
14 0.15
18 0.15
19 0.15
2 -0.62
3 -0.14
4 0.14
5 0.4
6 -0.15
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
6 2 3 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04270AC400000001

> <PUBCHEM_MMFF94_ENERGY>
28.8373

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18125452040510402788
16945 1 18264772069129713629
193761 8 18051976922443933949
20511035 2 17839739270986954765
20645476 183 18042693986146203036
20871998 184 17768821114482055942
21040471 1 18342174517954903028
23552423 10 18338521811615477975
241688 4 17400644818140397875
2748010 2 18411703226600885493
5084963 1 18131077021390659300
528862 383 18265609871167670627

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
3.07
2.62
0.81
0.12
1.86
0.03
-1.57
0.06
0.39
-0.15
0.22
0.05
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.798

> <PUBCHEM_SHAPE_VOLUME>
124.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$