6433214
  -OEChem-10261503053D

 29 29  0     0  0  0  0  0  0999 V2000
   -1.5234   -1.5064    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -1.3213   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -0.5282   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.1549    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.4973    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.5317    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -0.8519    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    0.7718    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    0.6401   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420   -0.1774   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.8097   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    2.0284    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    1.6342   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -1.1340   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -1.2146    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.7477    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    0.7966   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    1.1163    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040    1.1684   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -1.9062    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -0.8297    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373    0.5740    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746   -0.7816   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    2.1236    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    2.9050    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    2.1388   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    1.5113    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    1.5009   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    2.6637   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6433214

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
7
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
11 0.71
12 0.14
13 0.14
2 -0.57
20 0.15
4 0.14
6 0.08
7 -0.29
8 -0.14
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
4 3 4 5 7 hydrophobe
5 1 6 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006229BE00000001

> <PUBCHEM_MMFF94_ENERGY>
14.7351

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260545602119755989
11132069 177 18410577253827551652
12032990 46 18411703226548300258
13024252 1 17022623070210098619
13214271 11 18343299258241662045
13897977 58 18408608067526136660
14325111 11 18410855434611695522
15196674 1 18410575115340260396
15219456 202 18059301958870532110
15536298 74 18269556199221297968
20300324 65 18413108376965659938
20645477 56 18337675217563623477
21267235 1 18337117846778000866
2297311 6 18271257066605232532
23402539 116 18412538808578438038
23557571 272 18272661151206226966
23559900 14 18270681962000118286
4214541 1 18410856538750483044
5104073 3 18410292480642947698
573450 72 18261381231473570794
6333449 129 18341891874989693973
77779 3 18410857655552860226

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.15
1.63
0.6
12.43
0.39
0
-0.01
-0.03
-1.6
0
0.04
0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.96

> <PUBCHEM_SHAPE_VOLUME>
153.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
