5796
  -OEChem-04262409413D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.9969   -1.9708    0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -2.6712    0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291    0.5497   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    1.3577   -1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750    0.9993   -0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    2.7270    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.8677   -0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9387   -1.8312   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -1.7750    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    0.2221   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -0.5527   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    0.0172   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -0.6572   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -1.9843    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    1.7804   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -4.2757    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.0781    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    2.9140   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.8456   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    3.7520    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    3.4989    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -2.7560   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.7687   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -2.6891   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -0.5950    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -0.4294   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.4457   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314    1.9249   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    1.7566    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   -2.8578    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -4.3939    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -5.0183    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -4.5089   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -1.2359    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    2.9096   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    3.8735   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    2.8452   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    1.9215   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    4.7271    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    3.7517   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    3.4831    2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    2.5220    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    4.2712    2.0399 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  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5796

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
116
40
85
59
41
16
92
11
86
87
55
138
71
66
8
18
115
50
72
42
97
57
113
9
118
67
69
125
128
48
76
106
63
105
51
77
89
54
135
139
123
21
22
82
127
119
14
103
68
43
37
109
126
120
56
17
65
124
140
104
27
60
44
64
23
129
133
108
80
36
110
30
100
88
33
5
26
107
73
12
19
112
93
95
83
6
75
52
3
61
79
91
49
74
13
134
45
35
117
98
39
130
31
1
137
47
58
34
81
4
114
28
10
111
20
38
25
132
70
131
29
32
2
24
84
121
136
46
96
90
101
62
122
99
15
102
94
78
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.08
11 0.28
12 0.08
13 -0.15
14 -0.15
15 0.28
17 -0.15
18 0.28
19 0.56
2 -0.36
20 0.28
27 0.15
3 -0.56
30 0.15
34 0.15
4 -0.36
5 -0.36
6 -0.56
7 0.56
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 4 5 10 12 19 rings
6 9 10 12 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000016A400000007

> <PUBCHEM_MMFF94_ENERGY>
53.5079

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.801

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 17188127890798743105
12788726 201 18341901774562497541
12954195 1 18267890366448891980
13075007 39 15314397259254326201
13122387 1 17113535918258918977
13402501 40 17115510095565877312
14178342 30 17690269422365211376
14765038 42 18128561381847420361
14790565 3 17760657962870400134
14931854 50 18409447024620036325
15003188 8 17038647085942663952
15442244 35 18261385616508981814
19591789 44 17184750195827343822
19930381 70 16752403012138441239
20531524 4 17907851052616134424
20715895 44 17398661312804257413
20775438 99 17192029431023514871
21141583 151 18342746259632747173
532947 4 16609132262131203719
6438718 38 17989215845316104319

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
6.38
5.55
1.21
0.05
0.01
0.19
1.17
-1.61
-3.23
1.94
0.49
0.94
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.339

> <PUBCHEM_SHAPE_VOLUME>
231.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$