71337268
  -OEChem-04262415323D

 33 33  0     0  0  0  0  0  0999 V2000
    0.8669   -1.2188    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    1.4154    0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -3.9578   -0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    2.2984    0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -1.3452   -0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -0.3036    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    1.0182    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    0.2298   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -0.6977    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    1.9458   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    1.5515   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -2.3550    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    1.9395   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496   -0.1810   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -2.8123    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    1.6571   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764    0.8159    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -1.7261    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    2.9801   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    2.2921   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -3.1589    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -2.1237   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    1.4841   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    3.0209   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -2.0203   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -3.0677    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    2.0375   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    0.5828   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    1.3356   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    1.5337    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583    0.2754    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -4.2243   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    2.0979    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71337268

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 0.28
13 0.28
14 0.42
15 0.28
16 0.28
17 0.06
18 0.15
19 0.15
2 -0.36
20 0.15
3 -0.68
32 0.4
33 0.4
4 -0.68
5 -0.57
6 0.08
7 0.08
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0440853400000004

> <PUBCHEM_MMFF94_ENERGY>
55.8206

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18263925428070622037
10989021 7 18265616472453198795
12553582 1 18048026373176862067
12592029 89 18409169939178801960
12839892 36 18267003115809397450
13380535 76 18187927343013701737
15502722 9 18408887334367430655
15536298 74 18411419479581369217
167882 2 18334864926700336638
16945 1 18338226189375567169
19591789 44 17905612451247135235
20028762 73 17623577853404908319
20600515 1 17399483768580226176
20645476 183 16735527544714270564
20645477 70 18335411345287829271
20871999 31 17757835528873901679
21501502 16 18340489950520132521
21524375 3 18042680791943651696
221490 88 18335710403423092259
22182313 1 17750224825535371301
22213442 358 18122622751841272594
23114952 82 18043231492919175861
23366157 5 18041564628917274290
23402539 116 18268424805587196852
23419403 2 17896864470617285422
23557571 272 17767968632383667774
23559900 14 18267295426809357922
23566358 2 18262795142759382380
2748010 2 17976517443539888257
3071541 250 18266182729552446059
3071541 37 18334861623084521852
352729 6 17972613344006187376
366044 4 18263361563220568752
43471831 8 18408884070445324480
59755656 215 18335985289882878884
6138700 20 18336551530524897774
7364860 26 18411136892371464376
81228 2 17258766028246849258
81539 233 18260263079244449268

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
7.52
3.62
0.78
3.9
3.03
-0.01
-1.36
-0.91
-5.37
-0.57
-0.24
0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.156

> <PUBCHEM_SHAPE_VOLUME>
187

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$