4078684
  -OEChem-09272321063D

 34 34  0     1  0  0  0  0  0999 V2000
   -1.4310   -1.6397   -1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    2.1334    1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    2.5430   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    3.0737   -0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.2957    0.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -3.5876    0.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -2.2717    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0401   -2.3994    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -1.0763   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.3939   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.6838   -0.2929 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6614   -0.3016   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.6630    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    0.2889   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    0.9205   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.5591    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    2.0755    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.3509   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -1.8642    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -3.0991    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -2.8416   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.7312   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.1716    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -3.5105    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -4.2172    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.6284   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -1.2717    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964    1.0118   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -0.6970   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    0.2457    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    1.5319   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.8833    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    3.0491    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    2.6815    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4078684

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.57
11 0.36
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 0.66
18 0.08
2 -0.65
23 0.37
24 0.36
25 0.36
26 0.15
27 0.15
3 -0.53
31 0.15
32 0.15
33 0.5
34 0.45
4 -0.57
5 -0.73
6 -0.99
7 0.33
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 2 4 17 anion
6 9 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
003E3C5C00000001

> <PUBCHEM_MMFF94_ENERGY>
33.5151

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18261382331286053959
10498660 4 18340207504564152541
11370993 70 18336254665704783165
11640471 11 18187645842557480388
11725454 13 16771516695100979522
128993 33 18056220010540062385
13618510 140 18409168792185358260
13764800 53 18262810690551679507
14123250 116 17917165943190778697
14787075 74 18336822117506604191
18186145 218 17986679168764150505
18981168 100 18264794145282993418
20510252 161 18048603912848993810
20539926 19 18408328774097393780
20671657 1 18335986350750525598
20715895 44 17971735711085495861
21524375 3 18342457006560051095
21665062 11 17186169665148327129
22749437 52 18337666400143613749
23557571 272 18124888012430486806
3797600 57 16666041656343401689
474 4 18191868925149383969
49207404 50 18117017523715421217
526903 126 18341894155454057721
568465 68 13840529801200494224
5939293 188 17762054341730028423
6333272 397 18408040693487316667
7832392 63 17619065028139351433

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
6.18
3.56
1.14
0.78
0.67
-0.11
-4.79
0.08
1.13
0.52
-0.36
0.01
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.512

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$