10142068
  -OEChem-04262418213D

 67 69  0     0  0  0  0  0  0999 V2000
   -0.2697    3.4980   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    2.0978    1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -1.0717    1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -1.4632   -2.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -3.6765   -2.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -5.5614   -0.0838 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2220   -4.0700    1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -0.6812   -0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -4.4118    0.3959 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1497    1.9164   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    1.7525   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    2.8548   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.8384    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    2.9898   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    0.6417    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    2.0068    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    2.3981    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    3.1320   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653    0.6285    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    2.4309    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    2.0641    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577   -0.4112   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    1.5123    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    3.0993   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    3.4663   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473   -0.4701    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393   -0.5935   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301    1.3301    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3254    0.2771    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -1.6167   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.6951   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -2.4610    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -2.6175   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -3.4617    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    1.3812    2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -3.3835    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -2.6699   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    0.9355   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.3071    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    2.7360   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    1.3402   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    2.4889   -2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    3.8429   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.1375    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    1.2558    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    3.6884   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    2.0120   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    2.7621    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564    2.0194    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9698    0.6271   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877    0.3997    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    1.5244    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    3.3649   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -1.0950   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964    2.3372    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    4.0187   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -1.4129   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    2.0082    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    0.1354    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -0.1047   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -1.0362   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -2.4573    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    1.1989    3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    0.4000    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    1.9739    3.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -4.0351    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -1.5054   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 35  1  0  0  0  0
  3 26  2  0  0  0  0
  4 37  1  0  0  0  0
  4 67  1  0  0  0  0
  5 37  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 26  1  0  0  0  0
  8 30  1  0  0  0  0
  8 60  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  1  0  0  0  0
 22 54  1  0  0  0  0
 23 28  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 36  2  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 36  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
10142068

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.36
13 0.14
14 0.28
15 -0.14
16 0.14
17 -0.14
18 0.08
19 0.06
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.57
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.12
31 -0.15
32 -0.15
33 0.09
34 0.13
35 0.28
36 -0.15
37 0.63
4 -0.65
5 -0.57
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.52
60 0.37
61 0.15
62 0.15
66 0.15
67 0.5
7 -0.52
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
3 4 5 37 anion
4 10 11 12 13 hydrophobe
6 15 22 23 27 28 29 rings
6 17 18 20 21 24 25 rings
6 30 31 32 33 34 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009AC17400000002

> <PUBCHEM_MMFF94_ENERGY>
119.8421

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.195

> <PUBCHEM_SHAPE_FINGERPRINT>
10079526 1005 16702027486852915732
10815517 723 18335133233275721292
10939801 23 18264495168842520828
11524674 6 17989483017767383076
12522641 33 18119516649491028525
12677640 9 18193275423786535335
12838863 1 18340198717768135471
14114207 22 18189608346069085511
14279260 333 17603854599667263594
14725015 67 18267865167775623323
15274700 242 17823392965314463184
15297060 5 18343865498013542657
15320294 125 18040147431554304700
15326923 133 18125445202891124598
15439362 3 17759231900173451973
16719943 64 18410576214276550491
17627616 140 18120652435910672554
20764821 26 15886020147325061249
208703 8 18040997409471403888
21795232 338 18270391815843451428
229767 44 18409729594929327820
238918 7 18272379667275643790
3383291 50 18338516447186105251
4403749 210 18262506036169898092
5080951 261 17897976171916641264
5085150 59 18342178868820084004
5265222 85 18341609356299572744

> <PUBCHEM_SHAPE_MULTIPOLES>
710.4
16.24
6.53
1.96
36.41
6.58
0.22
-7.07
-7.13
-4.38
1.58
-0.04
-0.19
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1504.471

> <PUBCHEM_SHAPE_VOLUME>
394.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$