6820738
  -OEChem-05102411593D

 25 25  0     0  0  0  0  0  0999 V2000
    3.4413   -0.3965   -0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -0.7957   -0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.2705   -0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -0.1627   -0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.7786    0.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.0853    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -1.7524    0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -2.9333    0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    0.7775   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.6104    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -1.2727    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -0.2665   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -0.5657   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    2.6233    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    1.0423    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -0.4742    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -1.7276    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -2.0581    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.5625    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -1.0549   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    0.0870   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    3.6917    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -1.7975    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -3.5488   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -3.3664    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  3  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6820738

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
10
17
7
9
15
22
5
19
1
18
11
3
20
8
14
13
6
21
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.45
11 0.27
12 0.27
13 0.63
14 0.6
15 0.36
2 -0.54
22 0.06
23 0.37
24 0.36
25 0.36
3 -0.31
4 -0.5
5 -0.66
6 -0.66
7 -0.42
8 -0.73
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 5 acceptor
1 7 donor
1 8 donor
3 4 6 9 cation
3 5 6 14 cation
5 5 6 9 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0068138200000002

> <PUBCHEM_MMFF94_ENERGY>
32.8757

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.45

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18339356469758570709
14251717 144 18340481287307241983
14252887 29 17917438622337795046
15442244 35 18269838627664794305
19049666 15 18334003991683946541
20201158 50 18334013899725216083
20279233 1 18115301314860753243
20645476 183 16679535576410417238
20645477 70 18272086141021646495
20871998 184 17698992999481522598
20871998 22 18200880573826518638
2255824 54 18267866257879801589
23500284 5 18195247715438099338
23530152 11 17833834146137040220
2748010 2 18269824329518062988
33824 294 18266453394260145947
7364860 26 18271804699956566569
81228 2 17908700627190552336

> <PUBCHEM_SHAPE_MULTIPOLES>
247.38
6.01
2.64
0.76
5.96
0.15
0.11
2.76
-0.56
-2.29
0.48
0.39
0.09
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.4

> <PUBCHEM_SHAPE_VOLUME>
146.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$