472107
  -OEChem-04262417433D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.0914    1.9766   -0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -1.1255   -0.7910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.2404    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.1804    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    0.9057   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    1.5483    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -0.6856    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -1.4902    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    0.8642   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -1.5469    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -0.3865   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    2.2565    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    2.9394   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -1.5597    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -0.1384    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -2.4048    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    1.7670   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -2.5081    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -0.4537   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.7066   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -1.7264   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
472107

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.03
10 -0.15
11 -0.15
12 0.15
13 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.99
20 0.36
21 0.36
4 -0.18
5 -0.15
6 -0.3
7 0.45
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0007342B00000002

> <PUBCHEM_MMFF94_ENERGY>
15.0237

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18334301928827016148
12423570 1 11785248380633410348
12897270 3 18408324380087257158
14128692 85 18342742918105752431
15757776 16 18339350972163664503
16945 1 18336272352421825464
20201158 50 18260828223973982387
20871998 184 18128256688271615175
21040471 1 18408892823815442504
21501502 16 18337112246235410576
23552423 10 18188217494030045834
241688 4 18335986350586755176
2748010 2 18337673018640406356
5084963 1 18272093777309883650

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.92
1.85
0.69
0.7
0.29
0.02
-1.34
0.42
0.05
0.04
0.19
-0.09
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.461

> <PUBCHEM_SHAPE_VOLUME>
120.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$