116204777
  -OEChem-06192423253D

 27 27  0     0  0  0  0  0  0999 V2000
    3.9612   -0.7301    0.2738 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    1.1324    0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    0.0743   -0.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    0.3638   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.0468   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    1.3266   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    0.9133   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -1.6872    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    0.8763    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.2551    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282   -0.7511   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -0.7265    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    0.2910    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.0213   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -1.7100   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    2.3161    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.4600   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    0.9635   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451    1.9258   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -1.7870    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -2.6938   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    1.6108    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.8079    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -0.6798   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -1.5056   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -1.4641    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    0.0108    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  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  0  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
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
116204777

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
27
29
54
6
36
51
11
10
3
55
56
47
28
8
32
22
44
49
16
20
39
17
42
21
43
2
53
14
30
50
46
35
23
12
26
33
24
31
7
19
48
13
41
37
25
18
4
38
5
15
52
34
40
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.62
11 -0.14
12 -0.3
2 -0.57
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.73
7 0.3
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 3 donor
6 1 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
06ED24E900000001

> <PUBCHEM_MMFF94_ENERGY>
12.501

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18336825278523159510
12251169 10 18343299275305590462
13296908 3 17968090906810232981
14115302 16 13479132414988079473
14251717 144 18334856134185058234
14252887 29 18186522115634856464
14993402 34 12829489221196614672
15501101 241 18334574642292151292
15775835 57 17275102872580934123
177051 138 18333732428995649019
17834072 14 17968085439512011599
19050596 39 18202001057737565171
200 152 18272356590975433847
20201158 50 18040716960996930530
20279233 1 17748823012354546567
20281407 28 17894911776394011990
20281475 54 18042409040989053510
20645477 70 18338786841379145239
20653085 51 10159691413242807445
20671657 53 15502089760913355797
20711985 327 17748832911995824948
20711985 344 16154542061217333245
20871998 22 18268153063227522286
21119208 17 11386364841925688275
212847 35 13038917615727847474
21501925 9 18334011700654143397
22485316 2 17895189978695437167
231179 274 12535351168557458251
25 1 10952056657985125804
26918003 58 18408321103602216923
276578 36 15626226805738458830
42 15 18413109454754557411
5374978 207 18131356306424555809
581208 293 18260828232547800318
81228 2 16878782669636468901
81539 233 15431747500036802332
9882013 296 18411980286309102154

> <PUBCHEM_SHAPE_MULTIPOLES>
239.95
7.91
1.48
0.94
4.6
0.16
-0.02
2.11
2.28
-0.84
0.06
0.13
-0.11
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.602

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
