22692
  -OEChem-04262402503D

 48 47  0     1  0  0  0  0  0999 V2000
    4.8369   -0.2378   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059    0.1245   -0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    1.5566    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -0.3993   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.3721    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.4544    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2538   -0.4476   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -0.3143   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5248    0.3899    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.5449    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8125   -0.4139   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.2642   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840    0.4249    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    0.5618    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3317   -0.4342   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.3870   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -0.5737   -0.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2077   -1.7309    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.8070   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -1.2560    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    0.8353    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008    1.1970   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.8524    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    1.3175   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2689   -0.9370   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458   -1.2462    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -1.1700    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.7237   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5035    1.2187   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    0.8386    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    0.9359    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    1.4071   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8392   -1.2336    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7908   -0.8764   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -1.1445    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -0.6542   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    1.2102   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985    0.9215    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    1.4174   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.9338    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3660   -1.2071    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2297    0.1839    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3611   -0.9252   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   -0.9197   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173   -1.3675    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -2.3312    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.3836    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1035   -0.4626   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 48  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22692

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
17
117
84
92
74
121
102
58
40
41
122
22
42
81
55
16
96
46
107
19
60
86
70
66
44
49
30
68
103
64
38
7
99
100
87
120
98
95
75
25
21
34
18
91
110
45
89
72
51
116
47
5
23
10
128
61
73
24
9
52
129
115
11
35
97
85
80
39
8
54
56
109
119
15
71
79
62
50
48
108
78
113
2
125
27
57
53
106
94
14
88
69
111
59
118
43
105
101
4
36
32
123
130
31
3
124
112
114
90
65
82
6
33
29
93
63
77
127
12
126
20
104
67
26
28
83
37
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
14 0.28
16 0.66
17 0.34
2 -0.68
3 -0.57
48 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000058A400000001

> <PUBCHEM_MMFF94_ENERGY>
3.7401

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17989491845032452011
11638347 137 18408887313014147346
13885169 127 18334858295249881885
14123256 10 14908183045265100299
14251764 18 17988646281139440355
14251764 46 17775567537246089062
14428016 248 10953460704949909623
15510794 2 18114186341841868115
155225 1 10159687007577689162
20621476 8 18113898256514265071
21095086 128 18334574647003869211
21150785 3 8286200548151807725
21315763 28 18411700980581344633
21362267 20 18410292558613125219
21362267 313 15410347537685171503
22224240 67 17822009826667876291
232437 2 18411700994051627039
23521765 1 18342176670208174533
23581129 1 18409449189051203597
28498 318 18260547805411312599
33684 2 18410855460133436547
5283156 175 18410856551055136236
59682541 35 11672058658248939535
67123 10 18342176679035440519
8209 1 18410575089306225365

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
35.54
1.03
0.65
32.2
0.11
0.01
4.22
0.01
-1.71
0.13
-0.15
0.04
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.63

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$