5362581
  -OEChem-09042108273D

 32 33  0     1  0  0  0  0  0999 V2000
   -0.8220    2.3317    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.7061   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    0.0841    1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402    1.7707   -0.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6498    1.4643   -0.0808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8468    0.7715   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.7716   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.2276    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -0.4714   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    1.0786    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.4076   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.1426    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -1.1005    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -1.9682    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -2.1010    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -2.8879   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    1.9303   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    2.2856   -2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    3.5077   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    3.3265   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -0.7192   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    2.0442    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -2.3703   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    0.3945    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -2.4080    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -1.8220    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.9913    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -3.1235    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -1.9737   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -3.8646   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811   -2.4529   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -3.0287   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362581

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.3
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 0.28
15 0.14
17 0.1
2 -0.43
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.09
5 0.05
6 -0.03
7 0.09
8 0.72
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0051D39500000001

> <PUBCHEM_MMFF94_ENERGY>
29.7599

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17682670723502555500
12400797 245 18270959175567541726
12500047 106 17683797710310209468
12633257 1 17987806193862787074
13004483 165 18339344319386040375
13083527 12 18191848227659793192
13931106 250 18046604751258585670
14251705 54 18122626321175724235
14787075 74 16767315606525135753
16945 1 18128267696188528516
17834072 14 18339344371030766311
20361792 2 18040445398941745929
20524608 308 17973720277316371236
20645477 70 17756697904049582903
20871998 184 18046358426405001573
21501502 16 18337961099582896680
23388829 49 18125160682492021693
23419403 2 17628318788650323337
257057 1 18339074990539425767
4175511 335 17614844441255730783
549884 4 11675146116458330663
568465 68 17346024568455747218
6338986 31 18337107964237451479
81228 2 18263371299974504857
8809292 202 18267304218786546394

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.46
3.18
1.18
1.38
0.02
-0.07
5.43
-0.73
-1.42
0.98
-0.35
-0.31
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.23

> <PUBCHEM_SHAPE_VOLUME>
179.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$