7162054
 OpenBabel05082101313D

 22 21  0  0  1  0  0  0  0  0999 V2000
    0.1903   -1.7750   -0.2630 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.5418    0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.0008   -0.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8424    0.7045    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.6974   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    0.0863    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.7784    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    0.0493   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    0.0316   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    0.7303    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    1.7523    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.1694   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    1.7156   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.7021    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -0.9169    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    1.3593    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    1.2465   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254   -0.2590   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -0.6667   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    1.0358   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -1.6064    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -1.0252   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7162054

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
7
23
28
3
24
27
29
16
4
17
19
11
10
1
25
5
20
12
18
13
26
21
6
22
14
2
9
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.68
21 0.18
22 0.4
3 0.23
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
006D48C600000017

>  <PUBCHEM_MMFF94_ENERGY>
12.0598

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260829293315058197
10857977 72 16558744637679139681
12897270 3 14548746088068927193
14325111 11 18412826910410202181
14390081 3 15195572277498952561
20651381 17 17847056696615108678
21040471 1 18269850837776385670
23235685 24 18343587360484792020
23552449 11 18189617129388111979
24536 1 17897758425120700081
29004967 10 16732982054799442908
5084963 1 17775298126953968492

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.96
1.32
0.98
1.39
0.73
-0.05
-0.64
0.43
-0.34
-0.03
-0.05
-0.07
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.326

>  <PUBCHEM_SHAPE_VOLUME>
109.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
