5362572
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.2312   -1.5482   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -0.8889    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.8074    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.0950   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.4679    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    1.4393   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -0.3380    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    1.7394   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -1.5273   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.6892    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    2.2360   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -2.4918   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -1.2644   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.6357    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    2.7686   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    1.3048   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.3053    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    0.1661    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362572

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.06
11 0.15
15 0.15
2 -0.62
3 -0.62
4 0.4
5 0.48
6 -0.15
7 0.42
8 0.16
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 2 3 5 cation
6 2 3 4 5 6 8 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>
0051D38C00000002

>  <PUBCHEM_MMFF94_ENERGY>
23.0104

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336543802860438883
12932764 1 17703229653927260689
14128692 85 18410580569663409142
14325111 11 18410575127776444577
16945 1 18338517426206033221
17990270 104 18337389443292858122
193761 8 14591523047572181157
19973954 147 18337392750718349801
20201158 50 18338795615548807655
20871998 22 18199193884377411766
21040471 1 17906171007491197636
23402655 69 18341881984186764813
23552423 10 18261958538932794143
2748010 2 18410291445049263959
29004967 10 18336828683777967640

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
4.04
1.78
0.59
1
0.2
0
-1.16
0
-0.45
0
0
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.368

>  <PUBCHEM_SHAPE_VOLUME>
108.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
