67242432
  -OEChem-04232414203D

 47 49  0     0  0  0  0  0  0999 V2000
    4.2409   -1.4934    1.4307 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899    3.5388    1.3839 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    2.2587   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -3.6599   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    0.3946   -0.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.3985   -1.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.7722   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    0.3228   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    0.1447    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -1.6807    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -1.0728   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -2.2090   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    1.5584   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -2.8230    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -3.0810    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -1.4134   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -1.5146   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -2.4926   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -0.0698    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    2.0807   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    0.0256    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    1.8796    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    2.7741   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    2.3718    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    3.2663   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    3.0650    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    1.2546   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -0.4810   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595    0.2334    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    0.9065    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -0.4333   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -3.5292    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -3.9713    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606   -2.2249    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -1.5546   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.7159   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -2.4734   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    0.7495   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    0.0664    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -0.4555   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389   -0.0677    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833    0.9922    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199   -0.7625    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.3751    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.9349   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    2.2217    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238    3.8044   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67242432

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.33
10 0.1
11 -0.15
12 0.09
13 0.54
14 -0.15
15 -0.15
17 0.3
18 0.54
2 -0.19
20 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.19
3 -0.57
31 0.15
32 0.15
33 0.15
4 -0.57
40 0.37
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.48
6 -0.73
7 0.12
8 0.3
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
6 1 5 7 8 9 10 rings
6 20 22 23 24 25 26 rings
6 7 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
040209C000000002

> <PUBCHEM_MMFF94_ENERGY>
73.2012

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 15736867727505364774
10190108 129 18047772419812624722
104564 63 18341611482022936686
1100329 8 18265335182191632930
11513181 2 17772741676636537271
11582403 64 12515455235961488476
11646440 116 18268145529522686123
12035759 4 18188784958537694172
12422481 6 18051151193891824009
12788726 201 18340495555610624892
13140716 1 18265892647567035770
13947920 75 18058752293767837460
14464042 87 18411976957698963226
14466204 15 17186710062381990608
14765038 42 18200043952820815313
14840074 17 18340502088097581553
15420108 30 17907019474418091584
19734167 9 17479148896239269547
23419403 2 17836881859658162124
23536364 44 17398989400844124156
238 59 16399720380983807158
3052486 1 18265061236556401718
338550 245 18336835195070077813
392239 28 18128793357578765120
445580 8 18272662212268981099
463206 1 18339646762730167881
469060 322 18113905918177148100
5282274 181 17620195334482153755
57527573 199 17694773425746745544
5895379 119 17274560813612230449
6438718 38 17846207839400144471
653340 110 18271519789201386849
7226269 152 18266453394734867088

> <PUBCHEM_SHAPE_MULTIPOLES>
509.94
8.24
4.91
1.55
4.73
1.19
-0.06
-2.55
-2.14
1.79
-0.13
0.17
0.52
-2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.029

> <PUBCHEM_SHAPE_VOLUME>
289.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$