1178
  -OEChem-04162418433D

 16 16  0     0  0  0  0  0  0999 V2000
    3.5603    1.0589   -0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -1.1800    0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.1027   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    0.8101    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -0.1131    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -0.4526    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.0582    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.5004   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.4431    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.0216   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -2.1001   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -1.5127    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    2.0710    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -1.0691   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    1.5131   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    0.8045   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  3  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1178

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.71
11 0.27
12 0.15
13 0.15
14 0.15
15 0.15
16 0.5
2 -0.57
3 0.03
4 -0.57
5 -0.2
6 -0.11
7 0.08
8 0.04
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000049A00000001

> <PUBCHEM_MMFF94_ENERGY>
11.55

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18060138747338008560
12932764 1 17489861665730327274
14144814 61 18409449176282346386
14325111 11 18410575080431434634
14390081 3 18411417310575386057
190213 19 17603587430266623015
20645477 70 18341892944152214638
20871998 184 18128824212603057943
3248919 1 17313109674054701658
369184 2 18411981360325128803

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
6.19
1.14
0.58
2.21
0.01
0
0.23
-0.04
0.03
0
-0.02
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.843

> <PUBCHEM_SHAPE_VOLUME>
106.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$