95337
  -OEChem-10091912463D

 51 50  0     1  0  0  0  0  0999 V2000
    2.1493   -3.6181    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.6947   -0.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1625   -0.5473   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -1.1549   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -1.0102   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.1800    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    0.1782   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -2.4870    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    0.3814   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   -0.2826   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728    0.9074   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    1.3819    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296    0.4421    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    1.9672   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302    1.5945    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883    2.9872    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5743    1.1350    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.3743   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.0131    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.1812   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -1.9971   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -0.6558   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -1.7021    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -1.5554   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.6542    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -0.6843    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    0.8608   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.7396    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -2.8639    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -1.8733    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -0.8639   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -0.9471    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -0.4404   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919    0.8742   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308    1.5609   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436    1.5012    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686    2.1927    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    0.8871    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -0.2258    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -0.1481   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    2.4488   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639    1.1641   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0387    2.2398   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793    2.2108    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -4.0799    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    2.5309    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985    3.3917    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    3.8214    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7101    0.5208    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2432    1.9981    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8741    0.5435   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  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 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95337

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
45 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 17 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001746900000001

> <PUBCHEM_MMFF94_ENERGY>
3.9309

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
13073987 5 18115592522755816861
13533116 47 17969789562519326795
13668630 136 10447925062603093637
13685833 64 8286202742801189164
13955234 65 18116712919960981362
14251732 16 18409733955001660531
14461889 52 17968106339145030515
14565420 104 18333447647263652338
15048467 5 18342176661528738173
15475509 35 15864901025281258010
1768 124 12757144688736474784
1768 4 18271534173653438225
20281389 69 18333731295098318581
20388580 30 10159695820254319074
20526848 3 18342741831489985285
20621476 66 18338236093839352548
21095086 4 12541789888262335440
21150785 3 17132113538048398237
21304304 249 7925915889282467504
22224240 67 18114179761118033139
270888 7 18341048622955178236
300161 21 18260266318483578023
33532 11 8142080953777739809
4073 2 18335144206959808907
4340502 62 17603589599716153539
445580 126 18411974759250824896
465052 167 7925910391813440416
5104073 3 17824263696824603417
543368 44 18272653450688872881
59682541 35 18114187458380156737
59682541 52 16916800561126900788
6327066 14 18200313346534368740
6438161 24 10879994627467813340
77188 2 17689150115956900178

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
22.54
3.05
0.82
25.54
1.27
0.01
-25.6
2.32
-5.57
0.96
-0.54
0.19
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.301

> <PUBCHEM_SHAPE_VOLUME>
222.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$