87436
 OpenBabel01122615033D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.1274   -0.4784    0.2731 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -0.1287   -0.4190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    0.9796   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -0.3399    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    0.8964    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -0.2107   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -0.4500    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -0.2684   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    1.2624   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    1.7804    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -0.6552    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -1.1307   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    1.8783    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    0.6665    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    0.0797   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -0.3464    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -0.7504    1.4449 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>
0001558C00000001

>  <PUBCHEM_MMFF94_ENERGY>
2.8985

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16200434671553952435
14390081 3 8214150650785029463
177051 138 18337107870186131266
20201158 50 18409731754976390482
20281407 28 18411419505387979434
21119208 17 15285356223653761043
21293036 1 14201400486455880302
22485316 2 18409725166485801019
23402655 69 12179832914474830299

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
7.6
0.93
0.7
1.08
0.17
0.02
-2.49
0.74
0
0.04
-0.04
-0.01
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
288.861

>  <PUBCHEM_SHAPE_VOLUME>
106.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$