67010931
  -OEChem-04192419163D

 31 31  0     1  0  0  0  0  0999 V2000
    3.4380    1.0207   -0.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.8880    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -0.7113   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -2.0473    1.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -1.2376   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.3372   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.0714    0.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4207    0.7176   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    0.3398   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -0.7180   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.0441    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.1176    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -1.0710   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    0.6911    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -0.3665   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    1.7826    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    0.0511    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -1.2817    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.4614   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    0.4996    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -1.2755   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    1.8680    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -1.8942   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    1.2793    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    2.4654   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042    1.1555    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    2.3836    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -2.8100    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.3590    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471    1.0999    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447   -0.0565    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  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>
67010931

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 -0.15
11 -0.15
12 0.66
13 -0.15
14 -0.15
15 0.08
16 0.28
17 0.28
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.36
4 -0.65
5 -0.57
6 0.06
7 0.34
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03FE817300000001

> <PUBCHEM_MMFF94_ENERGY>
49.6636

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.592

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17763748684858791296
12236239 1 18343304781796405709
12251169 10 17989484108609564902
13167823 11 18411981351450513507
13533116 47 18408604747015367603
13690532 89 18411982460005542165
13760787 5 18413100680315700631
13862211 1 17917426558460436927
15242433 33 18341050804080860758
15375462 189 18411976966468096594
17834072 33 18411982481026775997
1813 80 18115319877477363598
18186145 218 17385722482910216592
19422 9 18341895177793138320
200 152 18260264122852962787
20279233 1 16153425056256195464
20281475 54 18341042012293400871
20645477 70 18335420145327730598
20871999 31 12324540773968005177
21267235 1 18340776961593604198
22485316 2 18334573564107432845
2255824 54 18333452050011091446
22646028 28 18411416198247532038
23048698 100 18411139138681629736
23402539 116 17346593067955223397
23557571 272 15625960728415046865
23559900 14 16988854894773038548
2838139 119 11383016773960691355
300161 21 18272645779096463117
351380 3 18410854334905285226
4072396 5 17917710163440044479
42 15 18342177760955852911
465052 167 18411426132981816855
474 4 18117842324924952108
4990 188 15213017154923783659
5104073 3 18343304773185288537
5374978 207 17989203750440382904
573450 72 18131630067465935811

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
11.44
1.64
0.9
3.48
0.09
-0.05
-1.46
-1.67
-1.82
-0.17
0.09
-0.21
-1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.287

> <PUBCHEM_SHAPE_VOLUME>
184.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$