25446020
  -OEChem-04262402053D

 63 67  0     1  0  0  0  0  0999 V2000
    9.3098    0.1103    1.4827 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -1.7315   -0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992    0.7160    0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857    2.4513    0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    4.5341    0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -3.1864   -0.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.3140   -0.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.5665   -1.2725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -0.0609   -0.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.7282   -1.8371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.8925   -1.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -4.3122   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -5.6381   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -4.3334    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -5.8403    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -4.9695    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -1.9731   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -0.9392   -1.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5101    0.0859   -2.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.1716    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.1758   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    1.1109    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.0022   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    1.0833    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    2.3262    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756    2.2835    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    3.4729    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    3.5276    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4247    3.8797    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    0.8077   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    0.6281   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    1.5833   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -0.5018    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    1.4085    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986   -0.6767    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919    0.2784    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -4.2658   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -5.6583   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -6.4488   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -4.9734    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -3.3464    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -5.5239    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -6.8954    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -5.5510    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -4.1935    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -3.2686   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -1.4497   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.5301   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.9037   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -0.3914   -3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -0.1195    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -1.0358    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.0635   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    0.5086   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    0.1661    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    2.3553    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    4.4663    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993    4.0833    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444    4.2995   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    2.4740   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -1.2663    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910    2.1517    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135   -1.5561    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 46  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  2  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25446020

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.42
11 -0.23
12 0.3
17 0.57
18 0.36
2 -0.57
20 0.44
21 0.57
22 -0.14
23 0.32
24 -0.15
25 -0.15
26 0.08
27 0.08
28 -0.15
29 0.56
3 -0.57
30 0.46
31 0.05
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.19
4 -0.36
46 0.37
5 -0.36
55 0.15
56 0.15
57 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.66
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 9 11 30 cation
5 12 13 14 15 16 rings
5 4 5 26 27 29 rings
5 8 9 10 11 30 rings
6 22 24 25 26 27 28 rings
6 31 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0184468400000001

> <PUBCHEM_MMFF94_ENERGY>
89.9535

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.979

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18411695504413360473
10305334 12 18334573529859276242
10675989 125 17767135206579430861
11093857 5 18339658827690000350
11763715 3 17470758931440982381
12988421 55 18263921043236138853
13165053 371 17402898817225804161
13560911 23 18338503258116843736
14150023 24 18263640672092103933
14190465 44 18342457062484692964
14844126 61 18268995460902006987
15131766 46 16446474703336593204
15684973 49 18128796642760079295
18393751 57 18265346027570455701
19304144 158 17971195829818854061
21033648 29 18197516055403482685
21133410 221 17559650980345482984
21304303 282 18411700976676605423
21639891 77 17988365991389211209
23522609 53 17823439222197377876
3504750 166 18334566950490851918
4073 2 18412829097414005126
42626532 9 18123188167179477051
44880168 125 13984960535728305160
49967989 163 18267317589484118990
5080951 261 17968087659561983311
6058803 2 17825405217216610036
6691757 9 18342181054926893337
9896288 288 18336555971215536475
9961470 85 18268718216694929798

> <PUBCHEM_SHAPE_MULTIPOLES>
680.23
19.67
7.43
1.6
51.5
11.57
0.42
-16.15
-6.4
-17.96
-2.65
0.15
0.31
-2.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1475.586

> <PUBCHEM_SHAPE_VOLUME>
373.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$