3047822
  -OEChem-05062404083D

 30 29  0     1  0  0  0  0  0999 V2000
    2.0191    0.4677    0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.5230    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -0.7268   -0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.4102   -1.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    1.5238    0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590    1.3123    0.6652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -0.1471    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -0.4202   -0.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4213   -0.9955   -0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3797   -0.2909    1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -0.2332   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -2.4852   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.3229    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    0.7850   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.9181    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.4471    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.8893   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.1268    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    0.4457    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -1.2836    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.9219   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.7911   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -0.4063   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -2.9262   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -2.6801    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -3.0126   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    2.3666    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    1.6056    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.7541    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    2.2765    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3047822

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
77
167
10
67
160
87
162
155
4
80
123
146
96
152
6
100
157
145
130
122
172
23
16
161
111
156
64
90
144
104
171
91
75
71
174
89
108
13
103
69
126
170
58
113
150
17
153
164
72
40
24
74
165
135
110
129
95
125
99
124
22
148
55
73
41
81
141
163
9
14
78
84
59
121
128
168
76
65
92
131
11
127
45
20
159
70
107
85
63
60
26
151
48
8
83
105
98
97
149
139
15
12
49
3
54
37
137
57
27
114
43
19
7
101
109
143
169
33
2
38
32
117
18
79
120
173
138
31
132
140
142
158
175
112
136
116
68
82
29
62
154
119
86
36
88
66
102
46
25
28
56
53
166
106
21
147
115
61
30
35
52
39
5
94
93
42
50
34
44
51
133
118
134

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
13 0.78
14 0.78
2 -0.43
27 0.37
28 0.37
29 0.37
3 -0.57
30 0.37
4 -0.57
5 -0.8
6 -0.8
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002E818E00000001

> <PUBCHEM_MMFF94_ENERGY>
34.5508

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18131629014845858479
124424 183 18060135436250630134
12500047 106 18411696612773580510
12716758 59 18340198682654016259
12932764 1 17749377174926147570
14943859 89 18407761426134183393
15775835 57 18187362095601098881
16945 1 15574704833469966142
18186145 218 18270681965471886438
18534176 82 18130222761085750239
200 152 16128656319304835630
20112054 13 16515675645889915309
20201158 50 17275107210466358535
20645464 45 18343869909314129055
20645477 56 18409729594702591296
20645477 70 17418103100722935790
20653085 51 18335145305653213384
20671657 53 13614231573219173523
21339142 149 17895753044460047114
23402539 116 18339912840239014671
23500284 214 18412550907322125137
23557571 272 18199479920297797164
23559900 14 18201999907409185290
25 1 17845937321164515369
305870 269 17896312528601804467
3248919 1 17275118227569208074
4175511 318 18059572546231449004
6333449 129 18410852187647944975
69090 78 18408600362043558303

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
6.52
1.66
1.24
3.19
0.61
-0.1
-3.01
-0.01
-0.99
0.08
-0.11
-0.05
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.088

> <PUBCHEM_SHAPE_VOLUME>
154.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$