13970960
  -OEChem-12171808053D

 38 38  0     1  0  0  0  0  0999 V2000
    1.6178   -0.8430    1.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -2.1784   -0.0490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2778   -1.8192   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    1.3788   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    0.0125    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -0.8735    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.9630   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -3.2611   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    2.1428    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    2.2086   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.6110    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -0.2463   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    0.5040    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.8687   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.2437   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    2.4365   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -2.6152    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -1.3611   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -2.7242   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    1.2282   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -0.5158   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.1281    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -4.1721   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -2.9437   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -3.5229   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    1.6362    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    3.1447    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    2.2555    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    2.4012   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    1.6884   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    3.1742   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -1.1791    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -0.5229   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518    0.7853    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    1.4364   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614    2.1399   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    2.9196    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    3.1873   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13970960

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
29
44
47
68
74
65
28
7
70
59
17
63
53
19
61
71
38
51
40
66
20
60
37
4
45
30
73
39
32
75
52
9
34
56
3
35
13
49
23
12
27
10
76
26
72
58
50
18
57
22
41
15
6
31
67
8
54
11
55
62
33
64
21
36
78
25
24
46
16
48
14
42
77
5
43
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 0.14
2 0.14
3 0.06
32 0.15
33 0.15
34 0.15
35 0.15
5 0.06
6 0.45
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
3 4 9 10 hydrophobe
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00D52E1000000001

> <PUBCHEM_MMFF94_ENERGY>
32.1647

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 16735768071636052495
12173636 292 18342171215225207933
12633257 1 17604427375609552673
128993 33 18261959664504856700
13083527 12 17171833537245829147
13618510 140 18412267207341657136
13693222 7 18263352741473566280
14026960 21 18335710425018864657
14123250 116 16814924464604004524
14123255 52 18411422834146435020
14142880 1 18043243759024298853
14251751 93 18190185766273813612
14386348 128 18263932192707442476
15775835 57 18263369242753813244
16945 1 17838629859438735291
17134986 127 18339929220758640478
17357990 137 18266725914177284202
18219364 16 18335703797541513437
18981168 100 18129091398059427464
20304884 271 18412542145477928356
20671657 1 18410568462266886534
21041028 32 17112128539001368111
21475661 188 17608926487423931829
21524375 3 18408880737255517987
21639500 275 18266442223213785141
23175994 123 17831589669211459310
23419403 2 17180877956392167050
23557571 272 17339548715582689274
23558518 356 18337941359418137631
238 59 17755542050418216365
27216 239 18115876371926471168
474 4 18266739069989392973
5262128 65 14907885098571877987
6333272 397 18338796715614056943
81228 2 17620191374496245194

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.57
3.23
1.3
1.26
0.96
-0.15
-5.16
0.3
-0.08
0.77
-0.09
0.08
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.362

> <PUBCHEM_SHAPE_VOLUME>
191.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$