138119
  -OEChem-12292206193D

 17 17  0     0  0  0  0  0  0999 V2000
    1.7989   -0.0526    0.8774 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -0.3182   -0.0722 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2747   -0.5617   -0.9345 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7354   -0.6063   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -0.8544    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    0.6915   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    0.1955    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -1.7283   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.7413   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.4933    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -1.8651    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    0.8979   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -2.6646   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -1.8663    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -1.5326   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    2.7518   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    2.3184    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
138119

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.5
10 -0.15
11 0.15
12 0.15
16 0.15
17 0.15
2 0.69
3 -0.37
4 -0.14
5 -0.15
6 -0.15
7 0.18
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 7 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
00021B8700000001

> <PUBCHEM_MMFF94_ENERGY>
22.089

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18188195568411936719
12716758 59 18267861679560539570
12897270 3 18409729543342182406
13024252 1 16950576453802715209
14128692 85 18335706103917826525
161256 15 18194114346636058241
16945 1 18337096866047311313
20645477 70 17689140636953476703
20653085 51 14852430040045855911
20711978 78 17841418534417008029
20871998 22 18267583700798231027
21040471 1 17976803316626640929
23552423 10 18187361077350893312
2748010 2 18192414476169235637
29004967 10 17132106948882627520

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
4.05
1.69
0.79
2.43
0.36
-0.02
-1.82
-0.99
-1.09
-0.11
0.31
-0.04
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.157

> <PUBCHEM_SHAPE_VOLUME>
109.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$