12975
  -OEChem-10101915263D

 30 29  0     0  0  0  0  0  0999 V2000
   -0.8676    2.8500    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.6996   -0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.0225    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -0.0635   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.4535   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -0.2289    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.1992    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.0042   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -1.5631   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646   -1.1013    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    2.0867   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.8901    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    0.6253    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.0380   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.4689   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.0927   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.4309   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.7433    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    0.7614    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -0.5754    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -2.1118    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -0.5080   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -2.0128   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -2.2102   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -2.0968    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589   -0.6665   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007   -1.6176    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -1.6605    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   -0.1070    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.4754   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12975

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
11 0.57
2 -0.66
3 0.3
30 0.06
4 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
1 9 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000032AF00000001

> <PUBCHEM_MMFF94_ENERGY>
1.1939

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 8286204958998889632
204376 136 9799695900340420799
20645477 70 18120086436926356623
20671657 53 18338239370482089711
20711985 327 18272658982084192399
20871998 184 18201438013231391294
20871998 22 18339074994570921969
21119208 17 15574711408674908935
21296965 67 18410572902920003797
23402539 116 18410569561340742455
3086196 2 18339077090873411616
58734987 33 18272090551694739329
81228 2 18193575392601635737

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
7.86
2.2
0.79
1.91
2.1
0
-7.09
0.32
-0.93
0.06
0.04
-0.09
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.255

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$