591200
  -OEChem-10171908413D

 60 60  0     0  0  0  0  0  0999 V2000
   -0.7171   -0.5834    1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    0.5854   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    1.6629    1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -1.6611   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.7042    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    3.6980   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -4.3038   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    4.2979    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305   -2.3655    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    2.3613   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.7831    2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    1.7783   -2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -3.3375   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -5.6671   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    3.3300    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    5.6594    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.4372    2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    0.4343   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.2639    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287   -0.2573   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.5501    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.5419   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    0.5257    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -0.5168   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    0.2664    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -0.2548   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -3.5753    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -4.4194    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    4.4143   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    3.5663   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -4.4409   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    4.4379    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -2.5103    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.6337    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5088   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    1.6285   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -1.6650    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -2.4906    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    1.6574   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    2.4868   -2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -3.0432   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -3.8041   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.4333   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -5.5906    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -6.0854   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -6.3756    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    3.0329    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    3.7964    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    2.4274    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    5.5801   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    6.0780    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    6.3690   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -0.0642    3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    0.2848    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.0598   -3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -0.2901   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    0.9304    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -0.9218   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    0.4700    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856   -0.4564   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  2  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
591200

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
17 0.28
18 0.28
19 0.09
2 -0.43
20 0.09
21 0.63
22 0.63
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.57
4 -0.57
57 0.15
58 0.15
59 0.15
60 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
3 7 13 14 hydrophobe
3 8 15 16 hydrophobe
4 5 7 9 11 hydrophobe
4 6 8 10 12 hydrophobe
6 19 20 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0009056000000001

> <PUBCHEM_MMFF94_ENERGY>
49.7396

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11607047 141 18337969900725163339
12788726 201 17107898735012057883
14932701 244 17830453878722927850
15219462 58 17974609967729847713
16991981 162 17111288512708363678
1813 80 18193267503771460843
20771845 140 17323269342523133875
20771845 65 18266743472393889443
21120745 212 17760662364942574270
21304303 282 17691676105717020494
35225 105 17325235290223326228
84936 31 18114172073363826915
9981440 41 17341546502514771620

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
8.11
7.62
2.31
9.17
0.07
0
-0.06
-0.01
-18.66
-0.01
-0.02
0
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.161

> <PUBCHEM_SHAPE_VOLUME>
305

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$