114926
  -OEChem-06042102383D

 18 18  0     0  0  0  0  0  0999 V2000
   -3.6972    0.2737    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.6066   -0.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    0.7492    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850   -1.5567    0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    2.4896   -0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -2.1112   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    0.2014   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    1.1055   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -1.1297   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -0.5783    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -0.0501    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    1.5491   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -0.8927    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    3.1249    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    2.7963    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -3.0700   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -1.9574   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.9197    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114926

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.47
11 0.57
12 0.37
13 0.15
14 0.4
15 0.4
16 0.4
17 0.4
18 0.06
2 -0.55
3 -0.62
4 -0.62
5 -0.9
6 -0.9
7 0.12
8 0.41
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 5 donor
1 6 cation
1 6 donor
3 3 4 10 cation
3 3 5 8 cation
6 3 4 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>
10

> <PUBCHEM_CONFORMER_ID>
0001C0EE00000003

> <PUBCHEM_MMFF94_ENERGY>
54.0782

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411139099989948771
12423570 1 11741355421370669026
14251717 144 18411411805081375511
14325111 11 18411419535758673041
16945 1 18410005563515189868
193761 8 17978228592970592662
20871998 22 18054794974940963334
21040471 1 18339079410002686108
23552423 10 18047186637880953590
2748010 2 18194111915710806196
29004967 10 18335985272481171048
5084963 1 18130785637992871273

> <PUBCHEM_SHAPE_MULTIPOLES>
195.6
3.88
1.99
0.58
3.1
0.25
0
0.08
-0.36
-0.64
0.08
0
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.946

> <PUBCHEM_SHAPE_VOLUME>
107.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
