103379
  -OEChem-04252420583D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5071   -1.1232   -0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -1.4056   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -2.3078    0.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -1.8718   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -2.2255   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -0.7054    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    1.6092    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    0.4488   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -0.0820    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -1.2994    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -0.1966   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.1417    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    2.5550    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.9592   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    2.2973   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    2.2061   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.7355   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -1.6442   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -3.0931   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -2.4779    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -0.8314    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936    1.2540    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    2.1444   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.5812   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    1.2444    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    3.4032    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    2.0518    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    2.9490   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711    0.9034   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    3.2686   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583    3.1062   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -1.2699   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  3  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
103379

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
99
80
132
48
53
58
57
120
126
26
18
75
128
38
105
76
71
106
21
108
56
11
34
65
78
79
69
72
47
103
14
95
89
24
63
110
44
112
125
15
64
87
109
115
97
12
130
129
66
124
74
91
131
42
43
67
3
111
16
98
51
7
116
92
68
90
39
117
33
119
118
55
127
13
113
107
6
100
82
81
17
61
30
35
50
93
60
70
73
2
27
19
59
84
22
114
46
5
23
45
121
88
54
96
86
4
32
9
101
37
94
52
77
10
102
29
41
85
8
25
83
62
28
36
31
40
20
123
122
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.63
11 0.08
12 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.53
21 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
4 0.14
5 0.28
6 -0.29
7 0.14
8 -0.29
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 donor
1 3 acceptor
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000193D300000001

> <PUBCHEM_MMFF94_ENERGY>
28.9705

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409730664344776308
10608611 8 18410576158689850006
11370993 70 18339635741781289136
11615756 256 18411706448122120224
13897977 150 18411417272042149060
14026960 21 18411984701867869790
14250199 8 18199189486161809782
14790565 3 18053386505511052361
15196674 1 18410575080827210004
15536298 74 18340770342959116052
17802600 8 18337388245466279574
18186145 218 18127418851721283150
19930381 70 18340482386703338440
20449540 30 18272655610550903969
20510252 161 18410580582527374659
21524375 3 18262520265031993806
22749437 52 18409448085682887268
22959321 54 18410011035540934222
23227448 37 18343016739572152270
23557571 272 18190479314024155462
23559900 14 18197212551623874230
3187 122 17825105067273325865
351380 180 18411696582856242562
3524813 1 18200029689561446864
5104073 3 18335987484336607683
5262128 65 17558284119940270086
526903 126 18409450263025194769
6333272 397 18335140851919963274
9709674 26 18411986866563191526
9981440 41 18334852853220623378

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
8.06
3.13
0.74
3.44
0.42
0.01
3.47
-0.57
0.91
0.31
0.18
-0.02
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.507

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$