342734
  -OEChem-10221920573D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.0306   -1.7387    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -1.6521   -0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -0.5789   -1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    0.3616    0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -0.7044    2.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -0.0058    0.4783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0048    1.3226    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    1.7942    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    2.2876   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.0542    0.9573 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3085    0.0209   -0.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1529   -0.5344    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    0.7127   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -0.7525   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -1.3923   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    0.8053   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -0.6486    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468    1.6395    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843    1.2909    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    1.9925   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    2.2576    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    2.1983   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    3.3320    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.0862    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    0.5958   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    0.1850    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    1.7285    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -1.3666   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -2.0289   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.8781   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -0.6231    2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -0.3065    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    1.4297   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -0.1769   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    1.2559   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -2.1507   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
342734

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.33
12 0.57
14 0.66
2 -0.65
3 -0.57
31 0.36
32 0.36
36 0.5
4 -0.66
5 -0.99
6 0.36
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
3 2 3 14 anion
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00053ACE00000001

> <PUBCHEM_MMFF94_ENERGY>
28.8146

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18041011600143179805
12186901 62 18131074814088764261
12202030 40 16127791054913860687
12932764 1 17632571643517724802
13296908 3 16415191282754392874
13299463 15 17846786212829051498
13380535 21 18058734593943723443
13571099 52 14345785059180783410
15342168 16 17096105622279667557
15669948 3 18411694349114708569
15775835 57 17095244734982157892
16945 1 17773296010858700771
17134986 127 17759523270406042285
18186145 218 17313395513177088542
20279233 1 16916487186636576826
20300324 65 18340495542567558476
20344682 6 18271249416872982350
20645476 183 18048597015220810305
20871999 31 18272933825737075245
21524375 3 17023476351547424538
21713013 43 17489597770234276692
22802520 49 17917424277030884139
22926399 37 17676767660173574365
23402539 116 18409165502878661012
23419403 2 17028835508528309065
23532345 88 18269844116717440430
23557571 272 18059305313297992868
23559900 14 17844526596797827982
3082319 5 18342745091802244614
449060 23 17987786553293872575
5706482 22 8934730998075093597
6049 1 16988835103199540457
633830 44 17677067754339778812
7615 1 18041825217352168656
8030462 33 18187355519647310456
81228 2 18200856419310500977
88987 49 18198887141786144105

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
6.59
1.87
1.47
4.11
0.37
0.06
0.83
-2.55
-1.21
-0.18
0.68
-0.41
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.081

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$