71347088
  -OEChem-09042104113D

 43 43  0     0  0  0  0  0  0999 V2000
   -1.9520   -1.9260    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6773    1.9794   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -0.5075    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    0.3991    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    0.3091    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743   -0.4161    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.6022   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.4916    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    0.1866    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969   -0.3219   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.6995    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3222    0.5781   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -0.0516    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.8120   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    1.3283    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674   -0.1785   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    1.2070   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304   -0.9638   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -1.1921    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.1235   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563    1.0001    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    1.0977   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    0.9779   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.9405    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -1.1021    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -1.0307   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -1.2285   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -1.2866    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    1.0937    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    1.1895   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    0.8449   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    0.7944    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950   -0.9377   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597   -1.0044    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    1.1869    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344   -0.0242   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060    1.2502   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -1.8982   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    1.9980    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7214    1.7594   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3087   -1.2454    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8528   -0.3884   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9199   -1.8739   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71347088

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
88
23
43
83
4
6
49
2
29
42
86
56
27
8
13
68
5
45
58
52
40
17
22
59
65
44
87
41
32
26
91
20
85
70
82
37
16
38
10
53
47
31
72
61
69
15
90
24
57
14
46
92
7
21
62
18
36
75
25
34
60
77
55
54
28
19
74
3
64
79
71
33
66
12
73
84
39
81
78
89
63
11
9
48
76
80
30
50
51
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.42
13 0.09
14 -0.15
15 0.16
16 -0.14
17 0.16
18 0.14
2 -0.62
38 0.15
39 0.15
40 0.15
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
6 2 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0440AB9000000001

> <PUBCHEM_MMFF94_ENERGY>
22.365

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 17417539000003473342
10299344 5 18113335306729791698
10411042 1 18050286170847620459
10730089 173 18411699872347757601
10968037 39 18272932721671815667
11315181 36 17821732753916378441
11719270 70 17989487386788587190
12091667 2 18412263943419401475
13533116 47 13973692676880059214
13885169 127 18412545393011261292
13964095 4 18341895186715336842
14251764 18 18186236226054361546
14251764 46 18408040718961682295
14729087 3 18411979148686315008
14933364 13 18412544310658559648
15419008 47 17418368082951793048
15716309 27 7925911474598769120
17093844 174 18187083966108311555
17834076 25 18335420171128922926
18006028 8 16486975094619119360
18335252 98 18342181072465835027
20281389 69 18334292068025501560
20621476 8 18260829268463106862
21150785 3 12751237009192563506
21267235 1 18409732893843902257
21315763 28 18409729577923590220
22224240 67 16298386877497671074
23402539 116 18342451548283884957
23521765 1 18342176674613970050
23559900 14 18131625711947124400
33684 2 18334293171288576322
3545911 37 18272651251032439266
4073 2 17968662735163039242
54446538 1 18260831509502709629
5758199 1 17676205780495074538
59567204 34 18271246015344163625
59755656 520 17458623440974427922
67123 10 18410293632042114356
8209 1 18411418419225444638

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
26.07
1.33
0.61
46.72
0.19
0
2.78
-0.46
-2.11
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.419

> <PUBCHEM_SHAPE_VOLUME>
215.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$