1045
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.2679    0.3378   -0.5738 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -0.6609   -0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.2942    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    0.8688    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -0.7352   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    0.4836   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -1.1564    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    0.0183    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    1.7600    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    1.1439    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.1342   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -1.5577    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    1.3322   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.2650   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    1.0780   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    0.7618    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.4320    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.8569   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1045

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
15 0.36
16 0.36
17 0.36
18 0.36
2 -0.99
5 0.27
6 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 cation
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
000004150000000B

>  <PUBCHEM_MMFF94_ENERGY>
-4.8808

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 14418128551806034536
16714656 1 16081091480309484631
20096714 4 15213295369603591756
20651381 22 10591746697546917821
21040471 1 15864061104874714281
23552449 11 15984526901638493819
24536 1 17387409262242744541
29004967 10 17989208187130978562
5943 1 11045854495964866888

>  <PUBCHEM_SHAPE_MULTIPOLES>
113.52
2.74
0.95
0.94
0.11
0.04
-0.09
-0.47
0.73
-0.15
-0.04
0.12
0.06
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
193.174

>  <PUBCHEM_SHAPE_VOLUME>
74.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
