129051165
  -OEChem-06202408573D

 46 48  0     0  0  0  0  0  0999 V2000
   -2.6139   -2.6927   -0.7590 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -3.0606    1.2937 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -3.3010   -0.3138 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -0.4477    1.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    2.4468    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    1.0015   -0.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -0.7087   -0.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.6212    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    0.2417   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.0740    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -0.7091   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.1085    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748    1.5867    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.4272   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.2220    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    2.0895    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -2.5025    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -1.3533    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -0.1421   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    0.1565    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    2.8405   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -1.9575    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141   -1.6041    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.2633   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039    0.6591    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136    0.8726   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285    1.2681    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332    1.3750   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    3.4447    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    0.9376   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.4977   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -1.4821   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    2.6358    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    1.9863    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -1.6185    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    0.5694   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    2.9141   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -2.6813    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -0.1337   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830    0.5790    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -2.0464    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    0.9524   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004    1.6593    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2313    1.8486   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    3.9999   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    3.3995    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 29  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051165

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.34
10 -0.14
11 -0.15
12 0.08
13 -0.15
14 -0.14
15 -0.15
16 0.62
17 1.16
18 -0.15
19 0.16
2 -0.34
20 0.08
21 -0.14
22 -0.15
23 0.16
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.3
3 -0.34
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 -0.17
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.48
7 -0.62
8 0.12
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 29 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 acceptor
6 20 24 25 26 27 28 rings
6 7 14 18 19 22 23 rings
6 8 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
07B12A1D00000005

> <PUBCHEM_MMFF94_ENERGY>
102.6332

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18267304416070250954
10670039 82 17313660439534707877
10763959 59 17894349964860827277
10906281 52 18129963203158138278
1100329 8 18411982464000349146
11405975 8 18338802315950698314
11578080 2 18189332536682077836
12403259 415 18261114093198017977
12616971 3 17775007890734785881
12633257 1 18272384061343737034
12788726 201 18200600185418732664
12838862 33 18337658742781167602
13140716 1 18339932613825294666
13533116 47 18129096719772612702
1361 2 17632019624119507359
14117953 113 18269557152888758614
15183329 4 18411136901119843077
17349148 13 17846503612312511544
18222031 100 17917435285675557820
21033648 144 18411136982460692213
21033648 29 17821726152509855821
21279426 13 18411984680166056687
21859007 373 17896301563397817628
23559900 14 18342175609224983448
23569914 2 16229108951148571925
249057 3 18409169905225238894
2838139 119 18336824204923806085
3004659 81 18412829083938187904
3178227 256 18337403647187348619
335352 9 18411704274583565822
340366 18 18186809109618292437
3411729 13 18058723737063491424
350125 39 18336830784091322009
3633792 109 18341889667271619609
3729539 64 18263640680349813731
4015057 19 18131066090926095513
4073 2 18190183584456788136
4098825 35 16805334301047877318
4325135 7 11815886847323874584
5104073 3 18269286805433392075
6086070 43 17346035709521869928
7226269 152 18343021060509542867

> <PUBCHEM_SHAPE_MULTIPOLES>
553.28
15.68
3.3
1.25
5.35
0.18
-0.21
-2.49
-3.19
-2.94
0.63
0.69
-0.16
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1200.463

> <PUBCHEM_SHAPE_VOLUME>
301.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
