83292514
  -OEChem-06192423243D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.7125    1.3154   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -1.3546   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.7072   -1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    1.7856    0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -2.0238   -0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    2.8437    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    2.4472    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    0.4598   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -0.8773   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    0.9362   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -1.7382    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    0.0753   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    0.7977    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -1.2618    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -0.1734    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -2.7334    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -1.2055    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    3.0754   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    3.7263    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    3.2758   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    2.2254    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.7690    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.9732   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -2.7875    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    0.4457   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -1.9313    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.6424    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    0.3927    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -2.9421    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -3.3838   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -2.9534    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83292514

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 0.26
16 0.28
17 0.36
2 -0.36
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.73
5 -0.56
6 0.3
7 0.28
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04F6F16200000001

> <PUBCHEM_MMFF94_ENERGY>
45.8248

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18123468285173251216
10618630 7 18410009918912766748
1100329 8 16826430312263259506
11132069 177 18408595972623833675
11458722 379 18265054635128610530
12403259 226 18337387240444016775
13140716 1 18411422851684747273
14866123 147 17766566746098332811
15196674 1 18409728465015221211
15536298 74 18340763831609282234
15848702 151 17917996036062729519
17804303 29 18408606963387017869
18522853 295 18410580599474979077
19591789 44 18409448120116615075
20645477 70 18264477554811595029
20905425 154 17981044111595277046
21249577 43 18410569557124798866
21521239 73 18127102330760789591
23463225 33 18334573568370803533
23559900 14 18340762664217174936
2748010 2 18264191655902771693
598444 67 18334009523411750815
7364860 26 18267303329886760096
9709674 26 18264768950841389355

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
7.16
3.05
0.8
1.19
0.46
-0.02
-3.31
-0.15
0.99
0.28
0.33
0.07
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.538

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
