87436
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.3315    1.4061    0.3467 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -0.7818   -0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -0.3649   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.6756    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.1089    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    0.0254   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.3512   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    0.1485   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.7131   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -0.6298   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -1.7562    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835   -0.3905    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -2.1894    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.8880    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -0.5912   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636    1.7949   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    2.0171    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 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>
87436

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.27
15 0.15
16 0.15
17 0.15
2 -0.55
4 0.14
5 0.25
6 -0.29
7 -0.3
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>
0001558C00000018

>  <PUBCHEM_MMFF94_ENERGY>
6.2552

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18341055142145801969
10857977 72 14562532868675081759
12162725 195 18411695508586904460
12932741 1 15841259454223534810
12932764 1 17240474793410043682
14325111 11 18410011039514291015
14390081 3 18410853304223377776
15775835 57 18409451370953015033
170605 34 18337112263573606843
177051 138 7997971275669826848
20211469 26 11314310572498389665
20653085 51 18342468006013208451
20711983 171 18273215296049566460
22485316 2 8718822072575892817
3248919 1 18337658789377097698

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
6.21
1.42
0.72
0.38
0.37
-0.03
3.18
-0.13
0.18
-0.06
0.05
-0.02
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
289.456

>  <PUBCHEM_SHAPE_VOLUME>
106.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
