68647375
  -OEChem-05112421323D

 31 31  0     0  0  0  0  0  0999 V2000
    1.8320    1.1406   -0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    0.1364   -0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -3.2479    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    1.7757    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    0.7789    1.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -1.0630   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.4957   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.2440   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -1.9667   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    0.6473   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -0.2564   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.5634   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -1.5673    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.8784    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909    0.6625    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.8325   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133    1.0640    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -2.4798   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.8341   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    1.6655   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -2.2625   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -0.5954    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -1.8843    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -2.2848    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -3.7246    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    2.2752   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.3949    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    3.5361   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466    1.8256   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    1.4843    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976    0.1873   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68647375

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 0.08
12 -0.15
14 0.66
15 0.66
16 0.06
17 0.06
2 -0.23
20 0.15
21 0.15
25 0.45
3 -0.53
4 -0.57
5 -0.57
6 -0.14
7 0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041779CF00000001

> <PUBCHEM_MMFF94_ENERGY>
47.6849

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18114459041720221240
12390115 104 17905060492542831644
12644460 14 18187365420032367208
13132413 78 18054789473129827636
13140716 1 18334856129948275675
13380535 21 18263931097532609926
13464514 151 18200607993948987836
13922767 16 18338232648752841485
14022349 108 18261381261575121936
14178342 30 18045778159296222220
15775835 57 18343587369117210413
16945 1 18264765467601787463
17357990 137 17487918717194206707
18186145 218 18413672409187764109
20510252 161 17402330872288402592
20511035 2 18188504569449471102
20559304 39 18198067984396332725
20671657 1 18410571825247157500
21061003 4 18118959196393352454
21501502 16 18339913943565470574
21524375 3 18273215339146919525
2255824 54 18410857629113176190
22854114 111 18412548682787580389
2334 1 18264204888538891807
23558518 356 17686059800876306388
2748010 2 18261396701476636367
276578 36 18337114561254633108
305870 269 18337954596548716940
350125 39 18337398260861041535
474 4 18413103961718323657
495365 180 18337099086877790637
5104073 3 18334586724678610297
568465 68 18043548121902822547
7364860 26 18271529701816711030
81228 2 17687190102597204175
84936 182 18272932726114963521

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
6.25
2.96
1.08
6.15
0.38
0.25
-3.59
1.39
-2.98
0.32
-0.07
-0.14
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.759

> <PUBCHEM_SHAPE_VOLUME>
180.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$