70506611
  -OEChem-05042416233D

 38 38  0     1  0  0  0  0  0999 V2000
   -4.1702    1.6943    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -0.0011   -1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.7910    0.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1454    1.8374   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.6072    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    2.2928    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    2.5027    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.7553   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.0526   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -1.4113    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -1.0841   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.3337    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -2.6923    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922   -2.3651   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -3.1692    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.5020   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.8065   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -1.6250   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    1.1287    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    2.7367   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    1.5180   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    2.8382    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    3.1263   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    3.1412    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    1.5139   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.0529    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -0.5043   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.7325    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.7179    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -3.3186    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -2.7387   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -4.1669    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    1.0102   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    1.6866   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -1.3238    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   -2.4397   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -1.0346   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -2.0621   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  3  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70506611

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.65
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.29
17 -0.29
18 0.14
2 -0.57
22 0.15
25 0.15
26 0.15
27 0.15
3 0.2
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
35 0.15
4 0.14
5 -0.14
6 -0.29
7 0.14
8 0.66
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 8 anion
4 7 9 12 16 hydrophobe
6 5 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0433D87300000009

> <PUBCHEM_MMFF94_ENERGY>
26.2399

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17904763624313245280
11322862 65 18261386801608167023
12035759 4 17983259782465322087
12422481 6 18049752842866642987
12553582 1 17182504425804175224
13402501 40 18341618066883138782
14178342 30 17977650237175865448
14251705 54 17760934335130226282
14251764 3 17896015720538879461
15163728 17 16517635951016653333
15420108 30 16620415961087220705
19930381 70 18128534860471638894
20832881 197 18058170527162077504
20905425 154 17692249630164559732
21521239 73 18200858657098998607
23559900 14 18339921640880659680
23728640 28 18194105533209900697
59755656 215 18262512573415733453
598444 67 18408892806340141774
6138700 20 18267021648667073886
81228 2 17613702040195637633
9709674 26 18268144434690893844

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
7.12
3.71
1.19
4.1
1.19
-0.1
-1.61
1.24
0.18
-0.5
-0.01
0.55
1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.296

> <PUBCHEM_SHAPE_VOLUME>
209.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$