70543342
  -OEChem-04252417003D

 55 55  0     0  0  0  0  0  0999 V2000
    4.5812    1.4796   -0.6071 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6733    1.9353   -1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    1.6666   -1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    0.1496    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -0.2203   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -0.3694   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    0.2417    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.0567    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3281   -0.2021   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.6499    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6208    0.2789    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -0.3127    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8881   -0.2101   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -0.9591    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1758    0.2945    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050   -0.2264   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -2.3180    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4054   -0.2069   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586   -0.8528   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -2.9444    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621   -2.2118   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    2.1844    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    3.5098    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -0.2338    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    1.2421    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    0.2118   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -1.3097   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    0.0414   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.4577   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037   -0.1543    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597    1.3354    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.4395    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.0317    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2899    0.1776   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3407   -1.2970   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -0.2917   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -1.7392    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -0.0648    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229    1.3755    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.7033    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.7617    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8921   -1.3072   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8611    0.1162   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1820    1.3905    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2200   -0.0405    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -2.9016    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4054    0.1388   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4438   -1.3009   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3155    0.1642   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184   -0.3106   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706   -4.0025    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   -2.6997   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    1.5713    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    3.9935    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    4.1416    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70543342

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.33
12 0.14
14 -0.14
16 -0.01
17 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.17
23 -0.3
3 -0.65
46 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
6 14 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
043467EE00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1993

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18343864403741204743
11135609 127 18130499846943754808
11607047 191 18055898031061770568
12089408 11 18202001033149117393
12664476 115 17967531268229377668
13533116 47 18411139130339679816
13617811 41 15913333498255186793
14251764 46 18343581824393591483
15152005 1 17552645742683946062
15183329 4 17703799123783722249
15840311 113 18408886256910940525
16120349 18 18412542120314760009
20157964 124 18333452049525820638
20771845 65 17988075583793277706
21315763 28 18341331103038391993
21344244 78 18200861878572325704
21360442 33 18116146675894465594
21360442 67 18040718060968339267
221357 26 18187085014650141316
44317340 157 18410290341263845894
5283156 175 18272933804647217455
59521099 67 18131631180369673928
67123 10 18260830406977684151

> <PUBCHEM_SHAPE_MULTIPOLES>
465.44
32.52
2.65
1.01
117.54
1.05
0.07
-1.46
4.93
-9.68
-0.47
-1.16
0.33
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.149

> <PUBCHEM_SHAPE_VOLUME>
282.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$