11332546
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.0029    0.2517    0.5251 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    1.6218   -0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -0.1035   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.9230    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -1.5437    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    0.0322   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.7453    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -0.5508    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -1.3761   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    0.8788    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370    1.9440    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -1.9718   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -2.2114    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -1.6587    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -0.1762   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    1.0459   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -0.6703   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -0.2483    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -1.1183    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    0.0338    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -0.9171   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -2.3852   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -1.4461   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  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
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11332546

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
19
15
21
13
20
8
5
4
6
18
9
17
2
12
11
3
14
7
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
2 -0.57
20 0.18
3 0.23
4 0.06
7 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00ACEBC200000013

>  <PUBCHEM_MMFF94_ENERGY>
25.2532

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17325480013317924437
10857977 72 18131060584645665984
12423570 1 15159283639390684748
12716758 59 18198071282841551750
12897270 3 18336264634349802703
12932741 1 17917154892471501420
12932764 1 18411146801040364450
16945 1 18262241126596321282
18185500 45 18335426724879939971
21040471 1 18120380856285306601
23235687 12 17917722339002396019
23552423 10 18114751425428463274
24536 1 17313401005775608931
29004967 10 16773810189945366754
5084963 1 18059008509756861848

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.63
1.5
1.09
0.68
0.05
0.38
0.36
-0.25
-0.69
-0.02
0.32
0.04
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
328.827

>  <PUBCHEM_SHAPE_VOLUME>
120.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
