11127403
  -OEChem-12171809323D

 39 39  0     1  0  0  0  0  0999 V2000
    0.1777    0.8608    0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2242    1.1104    0.9233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1947   -0.2647   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -0.1087    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    2.1519   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    1.4838   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.6071   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -1.0630    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -0.7123   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.6332   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -1.0008   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913   -1.6477   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.4745    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -1.0109    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    0.6497   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    0.5933    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.9580    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -0.0166   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -1.1875   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    0.2488    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -0.6565    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    3.0048    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    2.0796   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    2.3882   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    2.4833   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    0.2221   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.4587   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -2.0601    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    0.9456   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329   -1.8260    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110   -1.2529   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -2.6352   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -1.7878   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288   -1.8230    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -1.3998    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -0.2158    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    0.3357   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    0.9856   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    1.5130   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11127403

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
2
51
33
38
34
45
52
35
6
28
47
9
49
17
4
8
24
1
26
18
42
44
23
15
48
46
5
21
36
50
19
29
39
31
16
7
30
20
32
22
12
41
13
53
11
40
25
3
43
37
27
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 -0.29
12 0.14
13 -0.28
14 0.14
15 0.14
2 0.14
25 0.15
28 0.15
29 0.15
30 0.15
4 0.14
6 -0.29
7 0.14
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
3 13 14 15 hydrophobe
4 1 3 7 11 hydrophobe
6 2 4 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00A9CA6B0000000E

> <PUBCHEM_MMFF94_ENERGY>
24.3529

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334294240840876169
10751810 167 8790877502156135870
11132069 177 17775562027230355310
11615757 297 17918280865619654368
11806522 49 18271525398254056060
13083527 12 18129654339270192797
13296908 3 18200041637864727454
13380535 21 9295294932329216445
13549 16 14417849228829615170
13675066 3 12324248265040741788
13693222 15 18130512942003348386
14178342 30 17845108289159931843
14289901 80 18342463591113888738
15309172 13 15984819307486217126
15375358 24 18058730195828718653
17834072 14 18333168375341153652
17834072 8 13045936876811858626
18186145 218 11025809708044113838
200 152 18040713645735767522
20653085 51 13551483604490000687
20671657 53 18334012821735780597
21069387 34 17385447596308154842
22854114 59 16773791489926967234
22959321 105 18412544297145878044
23402539 116 17676202442825515565
23532345 42 18201712977301424920
23557571 272 17987530220860722372
23559900 14 17458345247879770760
25 1 7853581209655280884
296302 2 18259990366164676180
347723 3 17603858984623227983
5161694 15 14490477482361204634
6430166 295 10881394348598039798
74978 22 12468937449541118948
76465 3 18409440418876029003
81228 2 17977404740897456920
9882013 296 17917715703678941182

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
8.42
1.73
1.31
6.38
0.49
0.3
-3.37
-0.37
-0.61
-0.13
-0.17
-0.23
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.759

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$