123831
  -OEChem-06042102383D

 32 31  0     1  0  0  0  0  0999 V2000
   -4.3889   -0.4836   -1.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -0.8089    1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.9565    0.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -0.2056   -0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    0.5220   -0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -1.6867    0.5125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.4003    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -0.7916   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    0.8695   -0.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5356   -1.2753   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773   -0.2262   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.4682    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    0.3069    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    1.8909   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.2371    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.1066    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -1.6300   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -0.5025   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    1.2243   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -1.5866    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   -2.1447   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673    2.3338    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.7233    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    1.1908    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -0.5124   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    0.0697    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    2.3987    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.8972   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    2.4754   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.4739    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.8504    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -1.1848   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123831

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.25
11 0.66
12 0.55
13 0.37
14 0.37
2 -0.57
22 0.36
23 0.36
3 -0.99
30 0.4
31 0.4
32 0.5
4 -0.7
5 -0.79
6 -0.85
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 6 donor
3 1 2 11 anion
4 4 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001E3B700000001

> <PUBCHEM_MMFF94_ENERGY>
26.6569

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 15769774680332239262
11615757 297 17846784022153079353
124424 183 11602823510290571403
12815109 37 8790889571061586982
14123238 8 17917709115040762654
14325111 11 18411983520472223535
17802600 8 18410287025834319668
18186145 218 18261960639314337126
200 152 18412254039641405711
20279233 1 15936411121729413450
20645477 56 17846495980651362182
20645477 70 18335412422713243038
21524375 3 18410574002716656670
21652331 79 18412545443870776616
22959321 54 18339643446730955152
23402539 116 18060413612339075332
23402655 69 18272086063285025332
23557571 272 16845298228555113133
351380 180 18259700103653320256
449060 50 18187367661841732798
58051976 378 18343584053170440566
6333272 397 18335142024504057378

> <PUBCHEM_SHAPE_MULTIPOLES>
256.45
10.51
1.62
0.82
1.85
0.47
-0.04
1.42
0.35
0.48
0.12
-0.6
-0.03
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.163

> <PUBCHEM_SHAPE_VOLUME>
159.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
