11228693
  -OEChem-06042102483D

 54 56  0     1  0  0  0  0  0999 V2000
    0.8253   -2.3652   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    0.9502   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    1.8851    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -0.3914    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -3.2790   -1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    2.5755   -1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435    1.0766   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848   -0.3133    1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.6661   -0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -1.9984    2.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.9089    1.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    0.0055   -1.1638 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6913   -0.2082   -0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9682   -1.3347   -1.8219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3193    0.6558   -0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6035   -1.4319    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.6636   -0.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0189    1.0202    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.9049   -0.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2366    1.2232   -1.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5410    1.0489   -0.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3184   -1.3000   -2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -0.2892    0.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2817   -0.4963    1.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0996    1.9442    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    1.2648    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.8748    1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    0.8161    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    0.7222   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -0.3954   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -1.6272   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -0.0382    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -1.6584    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -1.1959    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -3.4125    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    1.6581    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.5947   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    1.8825    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -0.4453   -3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -2.2137   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.2955   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -1.0955   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    0.2575    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    2.8663    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -2.6653    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606   -2.0193    2.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -2.5874   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    3.1505   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    0.9481   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -1.2358    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -2.8852    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022    0.2935   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    0.3674    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    1.8743    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 47  1  0  0  0  0
  6 20  1  0  0  0  0
  6 48  1  0  0  0  0
  7 21  1  0  0  0  0
  7 49  1  0  0  0  0
  8 23  1  0  0  0  0
  8 50  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
 10 27  1  0  0  0  0
 10 51  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 22  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11228693

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
21
194
157
137
165
92
86
159
116
85
110
43
200
84
197
135
179
44
160
107
17
71
88
134
143
91
149
38
126
164
97
201
191
111
163
172
118
145
18
183
48
74
144
215
100
177
171
36
175
46
105
206
60
202
98
64
11
185
59
23
168
115
212
186
190
14
192
146
173
121
102
187
162
133
10
170
204
79
176
28
151
139
55
158
24
52
5
50
156
184
72
213
195
136
99
142
70
25
155
178
93
7
216
9
67
29
53
214
41
78
30
16
161
182
150
37
75
147
119
68
26
83
117
209
12
148
40
49
124
188
198
3
51
56
96
54
154
22
95
199
208
65
27
211
122
19
131
153
114
108
104
109
13
167
196
169
62
1
76
152
210
129
32
113
112
203
31
35
87
120
174
166
128
61
57
189
181
123
138
125
34
2
106
193
15
205
101
180
127
132
20
90
69
89
58
140
47
130
73
141
39
103
42
8
6
77
81
33
82
63
80
94
207
66
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.57
13 0.14
14 0.28
15 0.56
17 0.56
18 -0.12
19 0.56
2 -0.56
20 0.28
21 0.28
23 0.28
24 0.28
25 -0.07
26 0.71
27 0.28
28 0.28
3 -0.36
4 -0.56
44 0.15
47 0.4
48 0.4
49 0.4
5 -0.68
50 0.4
51 0.4
6 -0.68
7 -0.68
8 -0.68
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
6 1 12 13 14 16 17 rings
6 3 12 13 15 18 25 rings
6 4 19 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
00AB561500000004

> <PUBCHEM_MMFF94_ENERGY>
76.2049

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.557

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411696595430297905
10670039 82 14045744802918229681
11007060 377 17914042368812319928
11045977 3 18261110751512949834
11488393 25 17844260540490018590
11578080 2 16952515893735469764
12236239 1 15913330195093182193
12633257 1 17749392610833089129
13140716 1 17985823967655850864
13402501 40 18334296474281801707
13583140 156 18410007753864160181
140371 6 18335426746482241125
14790565 3 18197211662813589964
14955137 171 18337113458060318580
15375358 24 18334576845699882337
17913733 40 18201999941251809778
17980427 23 17386009528179845132
17980427 26 17465911914665447813
1813 80 13695861481382222362
20645477 70 18059007276863897284
21033648 29 17677332680876466445
22224240 67 18272649099332815536
23402539 116 12901532538737182036
23557571 272 18041006119823140317
23558518 356 18052831255579522009
23559900 14 18042698216668254399
23569943 247 16700633203667718414
3178227 256 18343024415254002600
4340502 62 18040433270223043050
469060 322 18124583439246428127
5104073 3 18265900159818284249
59755656 215 18333447625693688088
59755656 520 17418093256214645084
7808743 9 13326036368755453547
9709674 26 18333737901216760659

> <PUBCHEM_SHAPE_MULTIPOLES>
511.66
11.75
2.74
1.94
0.82
1.41
-0.08
-4.7
-3.5
1.45
0.19
-1.39
0.85
2.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.707

> <PUBCHEM_SHAPE_VOLUME>
283.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
