10256
  -OEChem-09042102203D

 18 19  0     0  0  0  0  0  0999 V2000
   -3.6008   -0.6195    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    1.8855    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -0.3272   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    0.8966    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.0375   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.3308   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -1.5164   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    0.9908    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -1.4376    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -0.2022    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -0.9632   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    2.8775    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    1.9639   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.4882   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.9520    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -2.3517    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -0.1642    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.0345   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  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  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10256

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 0.6
12 0.27
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.03
4 -0.15
5 -0.09
6 -0.3
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0000281000000001

> <PUBCHEM_MMFF94_ENERGY>
16.5531

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18340771536938996523
10857977 72 18340194241710267914
11206711 2 18335425621067908156
11471102 20 18409724093218529487
12032990 46 18410581694623385998
12897270 3 18409448072444206718
14128692 85 18411987927266866430
14325111 11 18410856559708588704
161256 15 18412542123997973020
16945 1 18410855507446668068
193761 8 17978509728412869286
19973954 147 18267304240208479452
20201158 50 18334293184353027739
20645477 70 18411414021332486327
20871998 184 18058162838980297975
20871998 22 18270972240815916407
21040471 1 18410575115276463168
21501502 16 18337957770571668784
23402655 69 18267849628700322917
23552423 10 18260834739497093782
23559900 14 17478895988077332406
241688 4 18263927639904777016
2748010 2 18339357461848361452
29004967 10 18408888468212189339
5084963 1 18272090483069935114
528886 8 18339637957451280746

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.23
1.74
0.6
1.55
0.22
0
-1.22
0
-0.16
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.402

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$