20056670
  -OEChem-04182422593D

 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>
20056670

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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>
1

> <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>
01320A5E00000001

> <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

$$$$