59016532
  -OEChem-04192415083D

 29 29  0     1  0  0  0  0  0999 V2000
    0.7347   -1.6694   -0.9982 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.0503   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -2.3149    1.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    1.7699    1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    1.0898   -1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    1.1425    0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -0.1780   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.0719    0.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -1.1374    1.1913 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2334   -1.3253    0.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0208   -0.0242    0.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0879    1.3123    0.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1076   -0.1472   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    0.3826   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   -0.0228   -1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    0.2591    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.9738    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -2.1517    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.2494    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    2.1224    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.3604   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -0.9327   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.7433   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.1424    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    2.7252    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    0.9867   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -1.1023   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    0.2373   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.5033   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59016532

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0384855400000003

> <PUBCHEM_MMFF94_ENERGY>
24.4893

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.794

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17275101734562534269
11769659 78 15339121212796759372
12138202 97 18113623425340725942
12251169 10 8574706910238426293
13571099 52 15140961716711512061
13705890 14 16917342671191944052
14128692 85 16486968531297121901
14617773 55 17914062988427757096
14817 1 11731652407064070003
15775835 57 16008743611096825757
16945 1 18408323280749644360
18186145 218 18114186289378646062
18534176 82 18188222007908974066
19765921 60 18335706000833232875
20473742 2 16806430428020235066
20653085 51 17023484035022396884
20671657 53 16702023088600370348
20711985 344 14332578726367524995
20820808 20 18113898204510609209
22112679 90 17841992187186013481
22344851 262 16733276732600625566
228727 97 18201167542019109976
23382010 3 18335414720367031628
23402539 116 17988924440681090428
23419403 2 17769103676021955346
23557571 272 15864645955457215221
23559900 14 18336835269086452076
25 1 18334017172358199404
2748010 2 18052823838370675832
305870 269 14056992789527082257
353137 74 18262802847936128569
528886 8 18113337505062087097
549884 4 18341599417808117677
59915604 170 18341338820593475826

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
5.05
1.76
1.54
1.29
0.69
0.01
-1.91
-3.23
-0.34
0.6
0.29
-0.19
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.881

> <PUBCHEM_SHAPE_VOLUME>
155.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$