61988
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.2596   -0.5879    1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.1426    0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -1.5647    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    0.4445    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    0.8272   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    1.8098    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    2.0518   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -1.8746   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.2713    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -0.6921   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332   -2.0047   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -1.9706    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    0.6129   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    2.5535    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    3.0135   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -1.4687    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -2.9605    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -1.5024   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    0.2009   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.2583   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.3236   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61988

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.06
13 0.15
14 0.15
15 0.15
2 0.05
3 0.26
4 -0.24
5 -0.3
6 -0.15
7 -0.15
9 0.59

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
0000F2240000000A

>  <PUBCHEM_MMFF94_ENERGY>
20.0051

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18125162632618131622
15310529 11 16733560307473465620
161256 15 18123194760017695917
16945 1 18338516313941508781
18185500 45 18186798058852003738
20645464 45 17914881059675878976
20645477 70 17619345846329996863
20711978 78 17842555420797258077
20711985 344 18410583855070907863
20871998 184 18272363166080084654
20871998 22 18269282428888233255
21040471 1 18050284760931743720
21930827 45 18127698131985198576
23552423 10 18115592697873569037
241688 4 18409732901906459321
2748010 2 18339073916839923309
5084963 1 17769376024198715548
81228 2 18411136909614721713

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.23
2.2
0.85
0.56
0.52
0
-1.81
-0.21
-1.31
-0.08
0.57
-0.18
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.57

>  <PUBCHEM_SHAPE_VOLUME>
116.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
