76922
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.6667    0.5906    0.0035 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -0.6489    0.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -0.6225   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    0.1851   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    0.1861   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    0.4218    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -0.1121    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -1.0240    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -1.4909   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.0656    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    0.5457   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    0.5898   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    1.0098    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    0.0371    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76922

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.27
12 0.15
13 0.15
14 0.15
2 -0.55
3 0.14
4 0.25
5 -0.29
6 -0.3
7 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00012C7A00000005

>  <PUBCHEM_MMFF94_ENERGY>
3.2837

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412262835011832016
12932764 1 18338222821551131070
14325111 11 18411980256233905015
14390081 3 18272083911490553192
177051 138 12035445038830334472
21293036 1 14836402553531634272
29004967 10 16587744209332202727
5460574 1 11095881575128281791

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.93
6.61
0.81
0.68
1
0
-0.01
1.7
0.45
0.07
0.02
-0.11
0.03
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
250.336

>  <PUBCHEM_SHAPE_VOLUME>
94.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
