62351
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.2879    0.4318   -0.1641 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.6020    0.3399 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.5416   -0.9942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    0.8314    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -0.2638    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.5293   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -1.1046   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -0.3638   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.4529    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    1.5871    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -0.7009    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -1.0865    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    2.0460   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    2.3009    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.8805   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -1.5814    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -1.7905   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62351

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
61
64
24
57
49
33
67
12
66
36
26
52
42
7
56
60
6
55
15
20
65
5
53
17
44
31
47
8
29
45
28
63
50
54
2
41
35
21
59
58
25
62
23
10
9
4
46
11
39
14
32
37
30
48
13
38
18
40
43
3
16
27
22
34
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.27
3 -0.55
5 0.23
6 0.25
7 0.23
8 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000F38F0000003D

>  <PUBCHEM_MMFF94_ENERGY>
23.0038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16056876909982203987
14128692 85 18410573955086855522
14390081 3 12324238382347367319
15310529 11 18339644541973677781
20211469 16 18130229250728788518
20653085 51 7997098310988026402
20653091 64 18059860613809015689
20828058 43 10231459848481113351
21028194 46 11386380226466855038
21040471 1 12540982944440149504
23552333 60 17845944055383176161
23552423 10 18339082713059429001
23552449 11 17560793368393390217
29004967 10 18334305266138067048

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.35
4.24
1.6
1
2.03
0.08
0.09
2.53
-0.65
-0.4
0.01
-0.11
-0.12
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
285.971

>  <PUBCHEM_SHAPE_VOLUME>
113.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
