25320772
  -OEChem-04192404523D

 55 55  0     1  0  0  0  0  0999 V2000
    0.6147   -2.1391   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    1.7775    3.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    1.9257    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.8599    1.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1579   -2.8251    1.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6993   -2.3636    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -2.3981    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -1.5838    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -0.1053    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -3.0206    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    0.6462   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -2.4716   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    2.1035   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -1.1655   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -1.3374   -2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -0.3372   -3.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    1.0788   -2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    1.8884   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    3.2212    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    1.5319   -2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    1.8931   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    3.2726    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    2.2679    1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -0.8992    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -3.8876    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -3.4232    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -2.3014    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -1.3070    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.7151    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.6752   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -2.0476    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -0.0125    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    0.3626    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -3.9721    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    0.2058   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.5327   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   -2.9933   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    2.6238   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612    2.5810   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    2.2556    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -0.5043   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -0.6792   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -2.3240   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -0.5552   -4.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    1.7139   -3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    1.2504   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    1.7024    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.0537    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    3.4453   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    4.0270    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    1.5812   -3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    2.2290   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    4.2676    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    3.0771    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    1.1219    3.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25320772

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
29
69
155
111
72
164
32
45
183
152
138
195
59
133
3
57
131
187
182
122
61
127
7
80
137
143
20
179
117
177
85
150
125
140
41
65
191
37
121
157
154
1
120
175
81
148
18
156
60
136
22
169
2
128
153
66
130
91
144
95
70
119
27
9
87
10
145
39
186
162
26
97
135
90
197
114
170
149
52
48
171
68
196
100
11
198
64
173
79
30
103
116
50
184
106
101
142
190
34
62
181
6
102
161
109
118
146
17
15
104
158
168
83
92
4
115
67
89
74
14
16
139
84
147
178
180
134
188
93
82
165
5
58
192
166
132
56
88
194
13
55
12
113
28
63
129
38
77
51
42
53
126
78
24
21
96
25
73
185
112
159
19
189
43
193
107
54
8
110
46
174
40
124
23
123
44
163
98
36
108
49
47
160
141
151
105
172
176
99
71
76
86
167
33
31
94
35
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.3
10 -0.29
12 -0.29
14 0.28
15 -0.29
16 -0.29
17 0.28
18 0.14
2 -0.65
20 -0.29
21 -0.29
22 0.06
23 0.66
24 0.1
25 0.1
3 -0.57
34 0.15
37 0.15
4 -0.05
43 0.15
44 0.15
5 -0.05
51 0.15
52 0.15
55 0.5
6 0.09
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 23 anion
4 18 19 21 22 hydrophobe
4 6 8 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
01825D440000001D

> <PUBCHEM_MMFF94_ENERGY>
15.3192

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 17699016084878075225
12156800 1 17765765404053744437
12539773 59 18054477293173436351
12788726 201 17844505756809497125
13402501 40 17679849677403193718
13615921 28 17911245227825363045
14123250 116 18341043009126603506
14251757 17 17679843067485285812
21795232 40 16899599010495049944
23419403 2 17832974319486028372
238 59 17247493903990442190
35225 105 17702656644875907593
3524813 1 17827343690280581030
469060 322 17168151173429633614
4742675 86 18409160048291171096
539174 4 16957081336481319003
6438718 38 17989211408314441090
6786 2 16413804674122163997

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
6.33
4.83
2.98
9.18
0.4
-0.9
-1.16
-0.04
-1.44
2.7
-2.91
1.96
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.292

> <PUBCHEM_SHAPE_VOLUME>
277.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$