135258387
  -OEChem-06142410133D

 49 51  0     1  0  0  0  0  0999 V2000
   -0.5767   -3.1555    1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.9854    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   -1.3901   -1.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -0.8765   -2.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -0.7770   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2229   -1.1368   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -2.0418   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -2.9037    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -3.2811    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -0.7556   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.2648    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -1.6411   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -2.2182    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -1.2540   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    0.5693   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.6417    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558    0.4522    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.0990   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.4630    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    3.3776   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    3.7415   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    1.7675    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    4.1989   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213    2.8412    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -0.3378   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -0.2547   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -1.6822   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -1.5012    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -2.3437   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -3.8131    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -2.4029    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -3.8860   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -3.8990    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0101    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    0.2828    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -1.6249    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -2.6811   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -1.2755   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678   -0.2427    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.0373    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    1.2548   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -0.1989    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -0.0197    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.4779    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    2.1188    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    3.7350   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    4.3809   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    5.1947   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880    3.7938    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  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  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  3  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135258387

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.23
11 0.14
12 0.09
13 0.57
14 0.06
15 0.09
16 -0.14
17 0.2
18 -0.15
19 -0.15
2 -0.66
20 -0.15
21 -0.15
22 -0.2
23 -0.15
24 -0.18
3 -0.21
4 -0.21
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.18
5 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 24 hydrophobe
6 16 18 19 20 21 23 rings
6 2 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
080FE11300000001

> <PUBCHEM_MMFF94_ENERGY>
41.9311

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18409171030760053530
11059048 146 18121513602439182149
12107183 9 18126854798499564697
12553582 1 18192986024314926114
12633257 1 18188754163147421136
13464514 151 18338239392094199726
13583140 156 18116436934800780681
13590594 115 18120933910876567346
14848178 96 18263636428042034060
15081414 286 18337388228344809338
15163728 17 17899711338461093532
15475509 8 17913507748109859334
15475509 84 17179681455633383251
17818456 19 17702667636050672225
21033648 29 17095795539127113591
21860390 5 18341038688532247534
21864079 5 18341897394265399035
22122407 14 18193853544197157225
23558518 356 18340206401063856707
24771293 8 18271511054102771306
338550 245 18339930320218222337
474 4 18265040504627937719
5048184 11 18341620355985247609
633830 44 18411699885454342055
9981440 41 17905033004392713946

> <PUBCHEM_SHAPE_MULTIPOLES>
473.1
10.61
5.6
1.4
14.06
3.64
0.41
4.21
-0.99
-5.79
-0.48
1.86
-0.25
-3.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.261

> <PUBCHEM_SHAPE_VOLUME>
268.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
