535
  -OEChem-05052420353D

 14 14  0     0  0  0  0  0  0999 V2000
    1.4844    0.6052   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.8669    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    1.3574    0.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.1606    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -0.1510   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.9970    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -0.1082    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.5963   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.5035   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.9081    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -2.0040    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    2.1690    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    1.2485    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    0.4399   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
535

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.1
11 0.1
12 0.36
13 0.36
14 0.5
2 -0.57
3 -0.88
4 0.16
5 -0.2
6 -0.2
7 0.72
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000021700000001

> <PUBCHEM_MMFF94_ENERGY>
11.8097

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11444717921292963513
20096714 4 15792271723091630751
21040471 1 17556593040701919865
24536 1 18412267198809426638
29004967 10 17916860360730998171
5943 1 15186494906873350416

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
2.01
1.1
1.04
0.28
0.2
-0.16
-0.42
-0.22
-0.14
0.32
0.02
0.12
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
250.363

> <PUBCHEM_SHAPE_VOLUME>
77.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$