11980
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.4255    0.3119   -0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -0.9984    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    1.1164    1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.0193   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.2523    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    0.6009    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.9676   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -1.2494    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    0.1006   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -1.0826    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.2244   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.8338   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -1.5982    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -1.0560    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728   -2.0596   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    1.9866   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.3117   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.0292    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11980

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
14
9
8
6
3
11
10
12
5
7
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 -0.01
16 0.15
17 0.15
18 0.15
2 -0.28
3 -0.57
4 0.28
5 0.05
6 0.81
7 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 2 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00002ECC0000000E

>  <PUBCHEM_MMFF94_ENERGY>
19.1264

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16486972890921009980
11031198 65 13262393349751828939
11062470 55 16343701006482860073
12716758 59 18334569127448557049
12897270 3 18040724704986235670
12932764 1 18201439224285548447
14325111 11 18187367618591236613
14390081 3 8430319030240966623
15310529 11 18335144223421642678
20201158 50 18342459201351610590
20653085 51 16877952602649774485
20711985 344 17556606269502001588
21028194 46 11169917199301062070
21040471 1 18187912946821544829
23552423 10 17968096460023760779
29004967 10 17275111617250425788
3248919 1 17385725824173155316
369184 2 12679464162168516623
5084963 1 18333731321078767957

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.73
1.22
0.88
1.04
0.21
-0.1
1.2
0.72
-0.02
-0.15
0.3
-0.18
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
384.101

>  <PUBCHEM_SHAPE_VOLUME>
110.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
