70797
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.7262   -0.7859   -0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977    0.9194    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    2.0473    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.3209   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.5366   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -0.7834    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.4870   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -1.3574   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    0.8856   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -0.1075    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.7234   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.4393    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    0.1443    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    1.3426    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.4870    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    2.8439   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -0.1141   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.1100   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    1.1520   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    2.3844   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -1.5877    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -0.3869    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -2.1444    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -0.5833   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -1.7927   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    1.9275   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.1560    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -2.7462   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.2299    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  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 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70797

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
15
9
58
49
42
12
53
5
45
51
18
69
21
39
2
10
81
13
77
48
30
36
59
76
56
66
14
78
22
57
82
3
63
79
7
33
26
38
74
8
29
60
11
34
37
23
40
32
61
4
43
44
41
68
62
24
52
80
28
16
67
31
55
54
65
27
17
20
72
6
75
71
35
73
47
64
25
46
50
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 -0.15
11 0.16
12 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
5 0.14
7 0.17
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
5 2 3 4 5 6 hydrophobe
6 1 7 9 10 11 12 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>
0001148D0000000F

>  <PUBCHEM_MMFF94_ENERGY>
16.5912

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18336261254126079850
13549 16 12396288240790518664
13705890 14 17531248413023707121
13764800 53 15266510500085868841
14251717 144 18337669823332561063
14350558 41 18334581269373778909
15375462 189 18200599223667726915
15757776 16 18260544532651559810
177051 138 18413109446090951606
17834072 14 18334284366916797429
201361 129 10807672081223770341
20201158 50 18260551155860453891
20233049 118 12396565373597439359
20645477 70 18115867572092109587
20653085 51 9150879598927057909
20828058 19 18409167688626501089
21501502 16 18263370183415039096
21501925 9 18408880750161278577
22926399 65 9222936089474901834
549884 4 10953748836576938871
581208 293 18409449215032101448

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.97
6.39
2.01
0.85
4.51
0.15
-0.01
-3.59
-0.32
0.01
0.05
0.17
0.12
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.738

>  <PUBCHEM_SHAPE_VOLUME>
144.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
