439413
  -OEChem-10081917093D

 28 27  0     1  0  0  0  0  0999 V2000
    3.5690   -0.4768   -0.0089 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -0.0156   -1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    2.0131    0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -1.7041   -0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    0.5367   -0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    2.2729   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -1.8042   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -0.9188    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    0.0844   -0.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -0.3273   -0.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4329    0.8410    0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4727   -0.6620    0.0923 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.1775    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -1.1050    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    0.0880    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -1.2326   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.5936    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    0.2052   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.9523    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -1.4484    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -0.2958    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.1722    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -0.7828   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    0.0462   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    2.6742    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -1.4180   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -2.5468   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -1.4715    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439413

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.51
10 0.28
11 0.34
12 0.28
13 0.45
15 0.34
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.5
28 0.5
3 -0.68
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0006B47500000001

> <PUBCHEM_MMFF94_ENERGY>
-12.7765

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18341334413872699198
11357001 24 18340776936077248769
11543360 7 15574720239137920267
12119455 92 11311783838558193536
12251169 10 15554447439644944577
12932764 1 17203318988646080994
13296908 3 18272370815595991902
14123260 362 8574428763666217115
14252887 29 18342746221447423018
15342168 16 9583253781155026899
19107657 162 18342173345544979682
200 152 17894348878301951536
20112054 13 12103844557803795472
20281407 28 18202281398584284507
20281475 54 18340486669170055314
20645477 70 18264198300459693943
20671657 53 17895192229232017517
20871998 184 18059858311780540949
20871999 31 18040148505127537853
22485316 2 18410854356321566738
22959321 94 18341885320664216258
23402539 116 18409726261971447910
449060 23 18411699880847924019
548570 60 10015588293819675683
83771 10 18272091620935691984

> <PUBCHEM_SHAPE_MULTIPOLES>
265.59
8.43
1.8
1.17
4.85
0.57
0.08
-4.42
0.28
-0.59
-0.03
-0.47
-0.39
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.702

> <PUBCHEM_SHAPE_VOLUME>
166.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$