110557
  -OEChem-10101915323D

 38 37  0     1  0  0  0  0  0999 V2000
   -2.7520   -0.3901    0.5450 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -1.9452    0.7662 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.7409   -0.6684 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    0.3784   -1.8166 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -1.3971   -1.7817 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -0.7694    1.8844 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.6415    1.6634 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    0.8821   -1.6477 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219    1.5777    0.0802 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    1.7536    1.2625 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    1.7475   -0.4989 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    1.5547   -1.0511 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -0.2143   -1.6460 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -0.7630   -0.6933 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    0.2827    1.1606 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014   -1.5218    0.6405 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.6928   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.2830    1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4087   -1.1425    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    0.5992    0.3909 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5117   -1.0329    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202   -0.3988   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.0726    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    0.4556   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.9422    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    0.4529   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450    0.4025   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -0.3991    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    2.0237    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4436    0.0691   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -0.4151   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    1.2999   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    2.1232    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    2.4253    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.6185    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1181   -0.0659   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8428    0.8588    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192   -1.3269    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  1 18  2  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 15 28  1  0  0  0  0
 16 28  1  0  0  0  0
 19 30  1  0  0  0  0
 19 38  1  0  0  0  0
 20 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110557

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.33
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.65
18 -0.65
19 -0.68
2 -0.34
20 -0.85
21 0.68
22 0.68
23 0.68
24 0.79
25 0.68
26 0.68
27 0.36
28 1.02
29 0.36
3 -0.34
30 0.28
38 0.4
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 19 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001AFDD00000001

> <PUBCHEM_MMFF94_ENERGY>
25.1641

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530966878060275625
10863032 1 18409171042689978240
11132069 177 15936692669979024248
11578080 2 15552734469322537778
12011746 2 17530684299128893263
12166972 35 17489870435953631320
12236239 1 15841551868972207999
12592029 89 17703794691134827815
12633257 1 17167853184071685273
12788726 201 12685076082781396047
12916748 109 16487259863265994433
13224815 77 17385438851617174305
13533116 47 16226318236012606320
13583140 156 17988359377018463458
14341114 176 18410577314231205561
15238133 3 18270967834195496505
15788980 27 18273497862116606263
1601671 61 18201159832489711416
16945 1 17775568624384504980
17349148 13 18114185255008854957
200 152 18060136527219666273
21033648 29 17023170635818045645
21267235 1 18412833481989746423
21682296 61 17488196884946568390
23559900 14 17313109656642743379
296302 2 15285355137338011645
4340502 62 18410573985415701971
465052 167 18411141346374097039
5104073 3 18040438836232017208
59755656 215 18410858737336538575
70251023 43 11098945858195862616
9999458 23 18413105082604561244

> <PUBCHEM_SHAPE_MULTIPOLES>
489.54
11.32
1.65
1.51
8.39
0.12
0
-0.02
-0.1
0.12
-0.11
-0.36
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.83

> <PUBCHEM_SHAPE_VOLUME>
276.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$