57092739
  -OEChem-04172422113D

 53 53  0     1  0  0  0  0  0999 V2000
   -6.9769    1.7051    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.5913    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    2.4222    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.1204    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    2.1487   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.6792   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.2841   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    2.2315    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    1.7095    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.7961    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -1.7045   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -2.7063    0.6860 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0247   -1.7548    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -2.5917   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.1837    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -4.1394    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -1.1152   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.2572   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    1.3680   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343    0.3881   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    1.6547    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    2.1879    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    3.4949    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    2.7678   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910    2.4237   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.5007   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    0.4647   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    3.2958    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.7523    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    2.1456   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    2.7563    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    1.1507    2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    1.3434    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.7149    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -1.8854   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -2.4576   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -1.8783   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   -2.4828    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -1.8472   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -3.3075    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -2.8782   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.4576   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.9046    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -4.4364   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -4.8459    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -4.2449    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -1.8837   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -1.3672   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    1.6901   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    1.0255   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    2.2436   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309   -0.4779    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    2.5569   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  3  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  3  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57092739

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 0.14
12 0.14
13 -0.29
17 0.14
18 -0.28
19 0.14
2 0.14
20 -0.14
21 0.5
34 0.15
39 0.15
4 -0.14
52 0.15
53 0.06
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 19 hydrophobe
3 12 13 14 hydrophobe
3 15 17 18 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03672A8300000001

> <PUBCHEM_MMFF94_ENERGY>
38.34

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18260556588677650486
10447042 23 9727628380474738579
10498660 4 18189042235130315893
10681291 71 18335139812796217053
10764073 3 17913734381260747048
11595378 159 16226036765589585501
11720765 8 17916871206140404438
12596602 18 14273746118539373741
12730499 353 18334865983062143443
12769317 202 18337663118772632607
12892183 10 13623516948995207239
13878862 14 17973136467540159445
13944108 23 18051698737544547645
14114211 68 18189920654679389399
14114211 80 18337405919114459885
14251764 75 18409735096978093393
14429115 67 10665229233443769861
14848178 96 18409160022125663157
151778 21 18335132051742989759
15210252 30 18261396701841061876
15238133 3 18410285952545630784
15322687 12 18411420600572926546
17093844 170 18411978096525010960
17834072 32 18335702788266306103
20465049 17 18337400335298675015
20567600 9 18341332176500608649
21033648 29 18338517559487254441
21315764 119 15554451748098906277
221357 26 18127973207629826671
22182937 141 18265052612367897387
22289505 5 18202288004676606436
23845131 108 18259703394274126363
2637199 183 18410575071952523183
474 4 18409725149960014251
495365 180 17631443635325226482
5252454 2 18336537270637324263
57527585 21 17405976835513505596
633830 44 18342166787256688623
6442390 28 18334013934174949859
7399639 24 17264684098355618762
7808743 9 18116432742190214788

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
12.23
3.93
1.32
19.47
3.09
0.32
-10.29
-2.08
-0.89
0.78
-1.08
-0.51
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.053

> <PUBCHEM_SHAPE_VOLUME>
255.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$