69415
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.5792    0.9863   -0.1565 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -1.0687    0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    0.8266   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    0.4444    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -0.2927    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -0.7752   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.0686   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -0.1893    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.7410    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    1.0530   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.2574    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.3260    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -0.4987    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.2204   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.6631   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.6208   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -0.7437   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    0.9739    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.2417   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69415

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.27
2 -0.55
6 0.25
8 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 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>
00010F2700000027

>  <PUBCHEM_MMFF94_ENERGY>
4.9779

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17847061082024715664
12932764 1 16298654079543754064
14325111 11 18411136965222410547
14390081 3 18342171181113473705
177051 138 10303818678819713348
190213 19 15863789486837352957
20211469 26 12679461975803491428
20651381 32 18202282485311243598
23402539 116 17418086603732504197
3248919 1 17677325151154866994

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
6.75
1.07
0.67
1.43
0.01
0
-1.29
0.55
-0.52
0.02
0.01
-0.02
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
286.185

>  <PUBCHEM_SHAPE_VOLUME>
108.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
