142984
  -OEChem-06042102393D

 33 33  0     1  0  0  0  0  0999 V2000
    0.8607    0.6349    1.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    1.8339   -1.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    1.3553    0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.9806   -0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    0.1042   -0.2549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    0.3879   -0.5173 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0536    1.2750   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    0.3103    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -0.8746   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    0.0306    0.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7424    0.4013    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -1.3967    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -2.4553    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -1.7608   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    1.1347   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.6982   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    1.9000    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    1.9470   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    0.7485    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538    0.0133    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -0.6749   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815   -1.7873   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -1.5168   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    0.2431    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.4284    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -0.0305   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -3.4348    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -2.2046    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -2.5564    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -1.7833   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -2.7524   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -1.0486   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    2.5158   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142984

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
95
151
155
113
60
17
110
141
145
44
39
99
123
159
133
21
76
24
150
29
42
126
134
87
12
122
103
119
72
144
94
147
121
90
40
154
157
161
78
19
138
54
22
58
4
106
74
102
100
67
162
125
96
117
135
98
70
25
36
112
31
49
38
146
136
156
81
116
111
73
129
10
59
79
77
1
18
27
104
80
132
52
114
48
51
149
23
75
28
115
6
128
47
101
137
124
143
118
160
11
158
139
41
50
13
57
131
43
105
9
148
89
120
64
69
37
88
142
68
91
85
66
7
140
84
93
61
82
108
53
45
30
153
20
152
83
109
62
71
107
46
3
86
34
127
92
32
97
130
35
33
55
8
15
5
65
16
14
63
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.36
11 0.57
15 0.66
2 -0.65
23 0.36
26 0.37
3 -0.57
33 0.5
4 -0.9
5 -0.73
6 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 12 13 14 hydrophobe
3 2 3 15 anion
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00022E8800000002

> <PUBCHEM_MMFF94_ENERGY>
20.1939

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411981403343737360
10922523 26 18335710407606783102
124424 183 17846499210139779648
12500047 106 18409446968890734702
12716758 59 18409166610336541369
12932764 1 17603578625879260172
13296908 3 17917717911408052598
14965852 173 18335703866408553380
15375358 24 17989487394660440422
18186145 218 18411703145386922796
19873495 37 17386013831789868401
200 152 17060333059051965679
20201158 50 18131075887714628078
20279233 1 17775289356783581678
20645477 56 18407761434429192865
20645477 70 17632582596185464142
20871999 31 18410289237678809981
21501502 16 18338519754263073508
21665056 4 18334577927821268075
22169311 21 18201997725090746338
22959321 105 18272653484721329796
23402539 116 18261664939274073524
23557571 272 18342185509024458324
23559900 14 18272369733913196714
3248919 1 18187644773115703510
58051976 100 18410860970608340494
69090 78 18409730634300759869
81228 2 18192422190120137251
8809292 202 18411706469570284138
93112 12 18410295808999949676
9709674 26 18340774822726556998

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
7.12
2.03
1.05
4.37
0.59
-0.05
-0.39
0.77
-1.87
0.06
-0.25
0.09
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.934

> <PUBCHEM_SHAPE_VOLUME>
168.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
