130606
  -OEChem-05072416553D

 39 41  0     0  0  0  0  0  0999 V2000
    0.9449   -2.1915    1.1976 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -1.2004   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -2.5537    2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -3.2267    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -1.1855    1.8199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    1.5999    1.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -0.4536    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.9366    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -1.0707    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    1.6108   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -1.1739    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775   -0.5035   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    0.8864   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -0.3393    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -0.9495   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.6801   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193    3.0101   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    0.5437   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -0.0665   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    3.6964    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    2.9504    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    1.6230   -2.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -2.6226   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -0.6706    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -2.2523    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    1.4074   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.4243    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -1.5223   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    3.5731   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    1.1229    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.0321   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    4.7781    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    3.4320    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    2.6127   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.7176   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    1.2699   -3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042   -3.0133   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -2.9453   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -3.0413   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130606

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
6
31
37
14
35
39
46
44
36
10
28
33
23
38
5
2
15
3
30
9
29
43
12
41
27
40
11
32
8
42
4
20
34
7
22
19
16
13
26
25
24
21
17
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.16
22 0.14
23 0.28
24 0.42
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.65
5 -0.76
6 -0.62
7 0.2
8 0.31
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
6 6 8 10 17 20 21 rings
6 7 8 10 11 12 13 rings
6 9 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001FE2E00000001

> <PUBCHEM_MMFF94_ENERGY>
67.7225

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 15799959422572984550
11578080 2 16959793582448117320
11640471 11 18118132363712633212
121448 382 18340499906438804516
12553582 1 18271224081209303119
12596599 1 17560532792648407449
12633257 1 11455626403811757205
12788726 201 18341618070988442077
128993 33 17760968093336276444
13009979 54 18119789344710229274
13149001 5 17834121122756133203
133893 2 17169562813421700058
13965767 371 15817046683434811208
14713325 29 16311413925497355374
14790565 3 17984983696671783457
15475509 8 17775014470983042173
15664445 248 18130218363213098399
17492 54 17982168125768572108
17980427 23 18044634435507307746
18981168 100 17317645047839539666
192875 21 18259979388423530948
19319366 153 18115013114356245051
19765921 60 18187086118029416633
20510252 161 17753640084665573074
20775438 99 17047935193334009078
20905425 154 18057012852928897880
22182313 1 17397252215527652099
22907989 373 17974320847267952076
23419403 2 17329451934427404579
23557571 272 17702364174756272675
23598288 3 18123178010104210139
474 4 17822579295954280892
5845 1 16126650853166803341
6992083 37 17255105758354445379

> <PUBCHEM_SHAPE_MULTIPOLES>
449.61
5.75
3.88
2.18
2
1.5
-0.16
-0.52
-4.35
-2.01
1.29
0.94
-0.42
-2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.547

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$