3712
  -OEChem-09032121073D

 20 21  0     0  0  0  0  0  0999 V2000
    3.0613   -1.1194   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.9757   -0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.2419    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.1756    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    0.9065   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    1.5440    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -1.4905    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -0.6936    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    0.8685   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.5438    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -0.3812   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    2.2503    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    2.9396   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -2.4066    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.1560    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.5802    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    1.7729   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.5040    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -0.4456   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -1.6790   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  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>
3712

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.15
11 -0.15
12 0.15
13 0.27
14 0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.4
4 -0.18
5 -0.15
6 -0.3
7 -0.15
8 0.46
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
5 2 3 4 5 6 rings
6 3 5 7 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>
00000E8000000001

> <PUBCHEM_MMFF94_ENERGY>
16.5189

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18261663775643807181
12032990 46 18409735066754826395
12423570 1 11569611124816407553
12524768 44 18265610068709629995
14128692 85 18408890654508895932
14911166 2 18336820897276456365
161256 15 18264770037415094717
16945 1 18336256834710266265
17990270 104 18267019638284593746
19973954 147 18265331883851954401
20201158 50 18342173345513506710
20645477 70 18122334946758403927
21040471 1 18264201594472879897
21501502 16 18338516472807676565
23552423 10 18115587187367049198
23559900 14 18268988679928971958
241688 4 18408037411979432393
2748010 2 18336538425746117349
369184 2 15554439691360548683
5084963 1 18272083920359939331
7364860 26 18198624539170233336

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
3.89
1.85
0.68
0.64
0.28
-0.02
-1.3
-0.38
0.06
-0.03
0.17
-0.08
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.586

> <PUBCHEM_SHAPE_VOLUME>
118.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$