1054
  -OEChem-06042102303D

 23 23  0     0  0  0  0  0  0999 V2000
    1.6380    1.8421   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    2.4034    0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -1.2315   -0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -1.6957    0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    0.5362   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -0.6945    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.6523   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -0.4833    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    1.7320   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -0.8770    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -1.7698    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -0.4142   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    2.4332   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.4778   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -1.6880    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    0.0051    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -2.7569    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.2850    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -1.3946    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -0.1121   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    1.7639   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    3.1781    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -1.8980   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1054

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.42
11 0.16
12 0.14
17 0.15
2 -0.68
21 0.45
22 0.4
23 0.4
3 -0.68
4 -0.62
5 -0.14
6 -0.14
7 0.08
8 0.17
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
6 4 5 6 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000041E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.8886

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18334297547965642526
12423570 1 8199044249766361769
13380535 21 18051145695906163022
14617773 55 18200609075948365601
16945 1 18408328804067349226
17775402 16 18192147316144364941
193761 8 18048595915361419234
21040471 1 17977105652253986512
21501502 16 18193274096646376490
2334 1 17760091009411450794
23552423 10 18333734619355142999
23559900 14 17981897346453243526
241688 4 18117834400324435168
2748010 2 17903929099113795618
5084963 1 18272654558231077850
63268167 104 18123188167443265595

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.7
2.26
0.76
0.93
0.85
0
-0.82
-0.44
-0.71
0.23
-0.27
0.06
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.978

> <PUBCHEM_SHAPE_VOLUME>
128.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
