67939644
  -OEChem-04182408253D

 39 39  0     0  0  0  0  0  0999 V2000
   -3.0492    1.0361   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    1.6266    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    3.0568   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639   -1.3933    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6273   -1.9586   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -0.7879    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9390   -2.5981   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    2.1159    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341    2.6572    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457    0.4988    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -0.2556   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.8580   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -1.3416    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -0.2237   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    0.7787    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    1.9678   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -2.3958    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372   -1.2778   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -2.3638    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -2.1943    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863   -0.6534    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362   -1.1604   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0163   -2.7087   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.4491   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4689   -2.9959   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5905   -1.8669    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7637   -3.4236    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    2.9180    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    1.7584    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    2.9776   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    3.5068    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    1.2050    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    1.7882   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -1.4002    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756    0.6140   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -0.1277    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -3.2395    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.2531   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5503   -3.1840    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  3  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67939644

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
68
64
80
52
65
44
46
120
49
86
18
122
88
127
24
37
76
66
104
72
67
102
105
93
78
51
6
106
12
38
113
33
110
117
14
58
92
77
47
82
112
126
41
75
87
25
28
97
8
30
45
40
53
31
55
96
17
123
50
59
125
61
119
27
36
115
34
114
21
39
32
22
29
90
19
79
43
11
48
15
101
7
62
74
70
99
35
13
4
107
118
85
91
94
60
9
56
108
89
73
98
71
84
100
57
3
103
116
124
26
95
2
5
63
69
109
81
42
23
10
111
20
83
121
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.07
11 0.03
12 -0.18
13 -0.15
14 -0.15
15 -0.14
16 0.71
17 -0.15
18 -0.15
19 -0.15
2 -0.43
24 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
6 -0.29
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
1 7 hydrophobe
6 11 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
040CAD3C00000001

> <PUBCHEM_MMFF94_ENERGY>
38.1911

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 18123751955052693532
12592606 108 18411981391376713787
12760667 363 18410859880593735795
13533116 47 18269836578849304201
13955234 65 18054508286069660825
14123256 34 18411703210049042983
14216079 64 18413106191455430599
14251740 57 18341607144222233528
14576447 43 18333734594208039304
14931854 50 17894628141297256179
15019793 15 17763182836542137491
15519825 34 14979378687007163783
17134984 74 17385722529817669794
20028762 73 18272089396122287519
20526848 3 8574716801896242439
20621476 21 17916034451879809062
20843269 155 18410853218319088626
21054139 6 18115030693662395930
21315759 148 17202768086360794074
21585483 132 18055615456136056063
23522609 53 18050886335495455417
23622692 118 18411421713381503833
270888 7 8718831981350333217
2748736 6 9007063431249539987
3004659 81 18187361065009375377
3014063 24 18271803562523371871
314194 84 18261969474352507984
351380 3 18412826875913320383
406291 66 18343298202345125015
439807 62 18334577958471205231
465052 167 18272373087354078020
5104073 3 17988925552434685545
559249 180 18342177748772681425
5718773 13 18412542133073418743
636775 72 8789155632989143110
6712543 237 15626230122102285767
7062679 13 18410291397904960897
7970288 3 18411134736414504459
96874 4 18342172289405511807

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
20.52
3.59
0.83
22.78
0.81
-0.01
-24.27
2.66
1.58
-0.13
-0.29
-0.18
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.06

> <PUBCHEM_SHAPE_VOLUME>
219.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$