25163997
  -OEChem-05082414073D

 21 20  0     1  0  0  0  0  0999 V2000
   -3.1120    0.1307   -0.0247 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.5137   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -1.7156    0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -0.5203   -0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.5520   -0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    0.5488    1.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -0.7478   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    1.1888    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.5260   -0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5044    0.2621    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    0.2733   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.0678   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -0.8524   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    1.1938   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    0.5006    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    0.5287    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    1.1937   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -1.4532    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    2.1089   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    0.8878    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534   -0.6427   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25163997

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
113
27
112
167
181
51
71
49
128
60
69
174
42
133
92
103
13
80
171
18
137
90
145
161
180
179
135
15
34
98
143
85
26
127
166
142
82
152
109
2
114
146
120
52
150
63
9
182
160
48
87
177
57
30
22
165
31
70
11
117
107
119
55
5
183
43
130
124
47
108
94
64
184
21
156
61
125
106
74
40
100
140
56
123
14
8
148
170
101
129
44
45
172
83
67
136
185
46
76
126
58
118
141
175
186
139
25
24
39
134
164
131
88
65
111
23
36
84
68
50
33
99
19
110
96
104
102
35
12
81
153
115
78
176
157
29
54
89
7
86
95
75
77
147
138
178
162
132
38
10
155
158
154
149
97
66
4
28
122
32
91
163
3
187
173
79
144
59
6
53
151
72
159
73
93
41
62
17
169
105
37
121
168
20
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.51
10 0.28
11 0.28
12 0.66
18 0.4
19 0.5
2 -0.55
20 0.5
21 0.06
3 -0.68
4 -0.43
5 -0.77
6 -0.77
7 -0.7
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 5 6 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017FF8DD00000001

> <PUBCHEM_MMFF94_ENERGY>
-14.3146

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.559

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17489871548703244070
124424 183 15429752895369888021
14123238 8 18059857293904628348
14325111 11 18408322168485080862
14577589 140 11097855198753347473
18186145 218 18272378546716355836
190213 19 17917992758807068324
20279233 1 15140680259146909235
20645477 70 17560530517012424238
20828058 44 14056719058555611504
23402539 116 15068613920919823319
3248919 1 16660939785389398087
366044 4 18408884062166989954

> <PUBCHEM_SHAPE_MULTIPOLES>
209.72
9.01
1.18
0.83
3.58
0.03
-0.2
-1.91
-0.02
-0.09
0
-0.61
-0.13
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.942

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$