70438844
  -OEChem-05102421263D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.1241    0.0746    1.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.4077    1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.7954   -2.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    1.5837    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    0.1378    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.5537    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    1.8378    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    2.4679   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   -0.5210   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -1.9041    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -1.8715   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -2.5630   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.1139    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    0.4384   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.1705    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -0.1304    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    0.4784   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    0.1940   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    1.9459    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    1.2318    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    2.8907    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    1.5970    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    3.5272   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    2.3164   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    2.2531   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -0.0040   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -2.4611    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -2.3848   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -3.6151   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    0.6791   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -0.4229    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    0.2234   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.6106    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.7756   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70438844

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
14
7
6
5
12
13
11
10
4
2
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
2 -0.53
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
4 0.14
5 -0.14
6 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
3 4 7 8 hydrophobe
6 13 14 15 16 17 18 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0432CFBC00000001

> <PUBCHEM_MMFF94_ENERGY>
56.8489

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 15905099148047337297
11615757 297 16588024619067392424
11725454 13 16698036165027753144
12173636 292 17986679169144238097
12236239 1 18040710376906855323
12500047 106 18271800186241084394
13134695 92 16298651851136378590
13296908 3 16845583023361948790
13583140 156 17701791407177590874
15375358 24 16917065542748406704
16752209 62 18338783590210064995
16945 1 18271528692895145451
1741750 31 18129664093393902593
18186145 218 17845943909259511449
19049666 15 17346331348973434446
192875 21 18041267863582722533
20279233 1 17060341842080802614
20645477 56 18272371949298735169
20645477 70 15195292980144689452
21524375 3 18262802844184292137
21756936 100 17532966928418595052
22112679 90 18260268568102189133
23402539 116 18200577194838559695
23419403 2 17624653077113619645
23526113 38 16702016431247886195
23557571 272 17846504754895313576
23559900 14 17917713449343376258
23598291 2 17967251988255248582
3082319 5 18114181994548597390
312423 11 18041009482761343074
474 4 17024883799314027660
6992083 37 17967808323563161422
74978 22 16805602624639710962
7615 1 18114744936001716004
77492 1 18040716986893113738
81228 2 18269836574707051467
88987 49 18342746221146651676
90525 40 18260551099846439935
9862522 239 17753035121020581981
9981440 41 17030788284071721056

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
7.49
2.2
1.63
4.6
0.33
0.59
-0.99
-0.53
-3.54
0.26
1.44
-0.44
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.967

> <PUBCHEM_SHAPE_VOLUME>
196

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$