160556
  -OEChem-06042102393D

 39 38  0     1  0  0  0  0  0999 V2000
   -3.1835    1.0841   -1.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    2.7154   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761   -1.9364    0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -1.4227   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112   -1.5838   -1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.4705    0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    0.7118    1.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.2033   -1.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.7052    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.3631    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    0.3727    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    0.4093    0.3750 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8927    0.6517    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.1855    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.3849    0.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8419   -0.2884    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    1.5347   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -1.0638   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -1.5561   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.7720    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    0.1452    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -0.6981   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.9334   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.6971    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    0.9311   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -0.5136   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    1.7003    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.0461    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.1783    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -0.5586    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    1.1146    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    0.6361    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    0.5030    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -0.4678    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965    2.1883   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    1.0979   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    1.8125   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536   -2.8641    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118   -2.4153   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  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 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160556

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
11 0.27
12 0.33
15 0.33
16 0.06
17 0.66
18 0.66
19 0.66
2 -0.57
29 0.36
3 -0.65
35 0.36
36 0.36
37 0.5
38 0.5
39 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.9
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 1 2 17 anion
3 3 4 18 anion
3 5 6 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0002732C00000001

> <PUBCHEM_MMFF94_ENERGY>
12.5346

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.15

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 11963390751869732321
117890 112 10665224860898193218
12596602 18 12535349004152573199
12916754 54 18413107294539488785
14251764 75 11100336749670485911
14347332 77 18261387815093835545
14528608 73 16081091485063342280
17834072 33 18040435482183960976
17844677 252 18335425643018024048
17857418 61 18411697682057076074
200 152 17603580863799912201
20621476 66 11458689592110712647
20645477 70 18271252643005292746
220451 1 18271538553844366024
22224240 67 10735889400333369447
23402539 116 18040433304630494569
23503953 91 12463568499924140680
23557571 272 18409732841888011469
23559900 14 17604430833195550961
3268164 11 17530678805918638205
49783359 22 17847063302596803795
5104073 3 11815890150755131972
5281201 14 18259990362323785756
57483677 66 18412826884835623010
59755656 215 18408602531165819867
59755656 520 18266740178418354089
7495541 125 18059856199104888008

> <PUBCHEM_SHAPE_MULTIPOLES>
345.83
15.71
2.09
1.29
10.94
0.41
0.25
7.74
2.83
-1.34
0.49
-0.23
-0.12
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.526

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
