4649
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.6704   -2.1804    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    1.4375    0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -0.6085   -0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.0823   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    0.2078   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -1.0155    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    0.1243   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -1.0573    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    1.3893   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    1.3475   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    0.2728   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -2.0139    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    2.3563   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    2.2747   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.9387   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.8041    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -2.0057    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    1.4732    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4649

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.45
18 0.5
2 -0.65
3 -0.57
4 -0.9
5 0.09
6 0.08
7 0.1
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
12

>  <PUBCHEM_CONFORMER_ID>
0000122900000002

>  <PUBCHEM_MMFF94_ENERGY>
41.6815

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335706061247728273
12032990 46 18409176527711621587
12897270 3 18409446955842374061
14325111 11 18411418431709601761
16945 1 18410852122996608083
193761 8 17760928442044835709
21040471 1 18336829796343185286
21501502 16 18048315548654738185
23235685 24 18335135405996338437
23402655 69 18194100951619779165
23552423 10 18044380417876822159
2748010 2 18265337398394796671
369184 2 18201719582497071376
5084963 1 18272654532355798448
528886 8 18410569617306919787

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.79
4.02
1.71
0.62
0.49
0.34
0
-0.5
-0.06
-0.31
0.09
-0.07
-0.03
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.49

>  <PUBCHEM_SHAPE_VOLUME>
113.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
