45274957
  -OEChem-10271503213D

 40 40  0     1  0  0  0  0  0999 V2000
   -1.0668   -0.5031    0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.2282    0.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6088    0.7683    0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2121   -0.8304    0.0915 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7772    1.6232    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    1.8924    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -0.0483   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    0.7746   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -2.2217    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    0.9468    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    0.9643    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -0.0214   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -0.3416   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -3.2312    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    0.2268    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -0.8985   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    2.4057    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    1.7444   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    2.8606    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    1.9750    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -1.0357    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    1.7367   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.6509   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -2.5740    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.1994    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    1.0520    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    1.8362    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    0.0708    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0411    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    0.6473    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -0.2927   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    1.9627   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.9655   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -0.7496   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -0.1672   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -0.4004   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.3201   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -3.2721   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -4.2306    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -2.9996    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45274957

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
42
54
58
38
45
26
73
88
74
18
59
76
39
21
55
49
78
89
47
44
19
69
20
57
16
30
50
83
86
28
71
23
63
31
61
56
27
70
40
84
41
51
43
53
22
52
87
15
46
5
17
6
81
14
24
77
80
4
82
32
11
13
29
79
25
34
85
48
3
64
72
75
10
68
66
12
67
37
62
60
35
2
9
33
8
36
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
3 0.28
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
3 7 11 12 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
02B2D74D00000001

> <PUBCHEM_MMFF94_ENERGY>
34.634

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18190463761952649866
11031198 65 18188769423356154069
12138202 97 18336543940779518190
12423570 1 8213599876742119336
12491281 212 16845025545117839096
14181834 199 17897989253838197258
14817 1 11977846181458723807
15207287 21 18059281141649052454
15309172 13 18335993003464586553
15775835 57 18335409158479380981
16945 1 18334016085779089136
17841504 4 10878839143825826517
18186145 218 18411704257715043324
18534176 82 18269842080818058436
193761 8 17690285227787130680
20645476 183 17604165799632912194
21160774 45 18262237849620884755
22112679 90 17700957878315607843
22802520 49 18058190383001355398
23236772 104 17989201538753907825
23388829 49 17905867207216557882
23402539 116 18271800207990402764
23419403 2 17053850509929540650
23552423 10 17978222760362826203
23557571 272 18054246581137837508
2748010 2 17835520792583973384
3060560 45 18118373298724730407
3071541 236 18262507225706274002
3250762 1 17617646000793480129
449060 23 17703778254453046813
528886 8 18411142406956758353
53748568 43 18201156529860034941
53812653 11 18194427651747021707
5845 1 17546761559992793098
7364860 26 17835525920822670482
81228 2 17974298921180720706

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.6
2.48
1.29
1.4
2.35
0.54
-1.6
0.94
-0.33
-0.69
-0.44
-0.07
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.895

> <PUBCHEM_SHAPE_VOLUME>
172.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
