34645
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.3521   -2.2208    0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    0.3391   -0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1811    1.5786    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    0.0837    0.9095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1280    1.3195    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -0.9094    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -1.1154    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.0664   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    0.2902   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -0.9248   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    1.4929   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    0.5648    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    1.9822   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    2.3746    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -0.1837    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    1.1436    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    2.2246    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -0.8202    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -1.8016    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    0.9373   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -0.7817   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -0.1594   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.2797   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -1.7206   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -0.6814   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    1.6127   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    2.3890    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
34645

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
29
12
10
17
3
11
1
5
22
14
24
25
21
28
27
9
30
23
26
6
31
16
20
19
13
8
4
7
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.14
11 -0.3
26 0.15
27 0.15
4 0.2
6 0.06
7 0.45
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000087550000001D

>  <PUBCHEM_MMFF94_ENERGY>
29.0479

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18058187045584938969
10702982 57 16194840175855638921
12423570 1 15245091411948957201
12897270 3 18336534032115802071
13024252 1 14782672864977867972
15775835 57 18334858285926698565
16945 1 18263640830462419154
18185500 45 18124585380186211899
19837323 101 18114197357525380333
20653085 51 17169863096101963092
20711978 78 16911751791977230738
21040471 1 18334289889996742472
23211744 25 18339917216377685019
2748010 2 18410846694300643705
29004967 10 16056591088456385306
430814 3 16877954853122888692
5084963 1 18342731966097403217
528886 8 18115020801497995313

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.94
1.83
1.29
0.39
0.26
-0.33
-0.38
-1.19
0.29
0.27
-0.35
-0.03
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.656

>  <PUBCHEM_SHAPE_VOLUME>
130.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
