6439528
  -OEChem-05052400223D

 55 54  0     1  0  0  0  0  0999 V2000
   -0.7115   -2.6751    0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -1.9068   -2.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -3.0986   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -1.8926    1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -2.9922    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -2.3458    2.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6628   -2.5673    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -1.2386    2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689   -1.4284   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -0.2324   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.8697   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830    0.4532    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    0.9492   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.6883   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    1.3004    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    2.1883   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429    3.3691    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    2.5179    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    3.6917   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    2.4523   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    3.6880    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    3.3496    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -2.0239   -1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -1.5765    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -1.0216    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -3.3054   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279   -3.8733    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -3.2387    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -3.4225    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -2.3158    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -1.5560    3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -0.9600    3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.3475    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -1.6054   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.0799    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -1.4464   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -1.4645    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.2369    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    1.0032   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -2.9957    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    1.1908   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    0.6683   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.1585   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -0.1226   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    0.8874    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.8852   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    2.8886    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    4.3100    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    2.9335   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    4.3436    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    4.2591   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.7494   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    4.2410   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    2.8122    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -2.7809   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 40  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
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6439528

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 -0.29
12 0.14
13 0.28
14 0.06
15 -0.29
16 -0.29
17 0.28
18 -0.29
19 0.28
2 -0.65
20 -0.29
21 -0.29
22 -0.29
23 0.66
3 -0.57
34 0.15
35 0.15
40 0.4
45 0.15
46 0.15
49 0.15
52 0.15
53 0.15
54 0.15
55 0.5
6 0.28
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 23 anion
4 11 12 14 15 hydrophobe
4 4 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062426800000001

> <PUBCHEM_MMFF94_ENERGY>
9.0884

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
12100795 323 16754645397188251625
12539773 59 17987263090900662121
14123250 116 18335701701481837822
14279260 333 18262525776329889094
15322534 239 18264499536554657164
15403338 16 17897728665566547761
16993438 75 15528532302808527609
17977149 70 17045996217753036022
19026451 147 17839710962572956783
19930381 70 16971952372944032415
20764821 26 17975425925015386584
238 59 17691681608034194182
4283 87 18336830784286468328
463206 1 18411987987259856328
6422251 121 17906449184292078631

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
8.29
5.91
2.19
2.04
3.27
-0.05
-0.3
-1.98
0.59
0.38
-1.01
-2.16
-3.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.273

> <PUBCHEM_SHAPE_VOLUME>
279.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$