20098061
  -OEChem-10241503273D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.1555    0.4775    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.9941   -1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    0.1873   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -1.0059    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    1.4247   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718   -1.2954    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    1.1353   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596   -0.0584    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -0.1888   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.2269    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.4607   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.0365    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    0.5879   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.0562   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -1.8951    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -0.8099    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    1.7801    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    2.2438   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -2.1081    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597   -1.6416   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    0.9333   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898    2.0201   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -0.2816   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900    0.2002    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    1.3146    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.0296    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -1.5490   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -0.2452   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -0.2649    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    0.8639    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.8342   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20098061

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
20
52
48
15
47
17
43
25
7
19
50
29
35
14
53
13
46
23
10
42
38
30
45
5
34
2
37
44
22
27
33
12
32
24
6
4
11
41
39
51
21
28
40
49
16
31
9
26
18
8
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.06
11 0.14
12 -0.29
13 -0.3
2 -0.57
29 0.15
3 0.28
30 0.15
31 0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0132AC0D00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7155

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18040994016637039837
10680689 15 17418091026894535364
10912923 1 17676203576818233320
11401426 45 14490469802991120058
13167823 11 18113331986409095706
13214271 11 18343299267090078949
14123238 8 18408040719357223688
14251718 22 18261111902532348128
15219456 202 18200880569368287359
15501527 16 18410295766377629665
17834072 33 18041282153487607292
17834076 25 18410292510174747002
200 152 17060614491258221197
20279233 1 18273220785075831919
204376 136 17418373614542167134
20645477 56 18336546019707570325
20645477 70 17560242406242604470
20767249 13 13406793328899014672
20828058 21 18412546513908002926
22485316 2 18261108561011044074
23402539 116 18334287678410332015
23557571 272 18411141303145148237
23559900 14 18339079268659532238
300161 21 17821720633434221080
42788 4 18333731321379422344
573450 72 17968365776058657866
77779 3 18335138683293612776
81539 233 18130509652433238974

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.93
1.21
0.78
11.04
0.06
-0.06
1.16
0.49
-1.19
-0.04
0.08
-0.08
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.417

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
