171204
  -OEChem-12282218443D

 38 38  0     1  0  0  0  0  0999 V2000
   -0.4875    1.0179    1.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -2.1572    1.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -2.1697    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.4880   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    3.4098    0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -1.8746   -0.2194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -0.3097    0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4543   -0.4542   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.6155   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.3848   -2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    1.1509    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    2.0712   -0.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9138    1.6805    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.6315    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    0.2601   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909   -0.1536    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -1.5585   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    0.1965    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    0.3963   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430   -1.3762   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.3983   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    1.6405   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -1.3662   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -0.0815   -3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    2.1072   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    1.7405    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.3920   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    0.1901   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -0.4634    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -0.0957    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.5732   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    3.4453    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    3.6477    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -2.2953    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -1.6276   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -3.0244    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -1.2104   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -2.7924   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171204

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 0.57
12 0.33
14 0.66
17 0.27
2 -0.65
3 -0.57
32 0.36
33 0.36
36 0.5
37 0.36
38 0.36
4 -0.66
5 -0.99
6 -0.99
7 0.36
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 2 3 14 anion
5 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00029CC400000002

> <PUBCHEM_MMFF94_ENERGY>
20.8075

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17967532354803095870
11137873 295 18410570716802749279
12186901 62 16805594872403096311
12202030 40 18120369019560920279
12363563 72 18343299258595083518
12553582 1 18336544907157677010
12788726 201 18052248506069082568
14251764 30 16299818505592495539
14863182 85 16388196395255302883
16945 1 17981047732242086353
18915476 22 17978223090901695888
20671657 53 18413387652930060996
22802520 49 17971463250785826161
23114952 82 17896601880612177764
23175994 123 18411699889474639109
23526113 38 18265315373797318925
23557571 272 17314784315994813421
23559900 14 18335132108147413304
27216 239 11311766259526193166
2748010 2 17680974507931387185
57210444 14 17897147058090485853
598444 67 18114741633272345367
81228 2 18269265773237590512

> <PUBCHEM_SHAPE_MULTIPOLES>
317.3
7.02
2.76
1.5
9.61
1.05
-0.19
-5.85
-1.57
0.93
0.82
-1.58
-0.25
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.189

> <PUBCHEM_SHAPE_VOLUME>
189.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$