25446009
  -OEChem-04242418453D

 66 70  0     1  0  0  0  0  0999 V2000
   -4.0608   -1.7209   -0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    0.7214    0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    2.4160    0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387    4.5128    0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   -3.1773   -0.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -0.3060   -0.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    0.5730   -1.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -0.0559   -0.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    1.7351   -1.8386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    1.8981   -1.4876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -4.3031   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -4.3261    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -5.6291   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -4.9636    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -5.8333    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -1.9632   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -0.9294   -1.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5096    0.0971   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -0.1644    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.1827   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    1.1083    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.0055   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    1.0665    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    2.3316    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953    2.2615    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    3.4589    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    3.5274    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590    3.8448    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    0.8122   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.6310   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521    1.5857   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -0.4998    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0952    0.2786    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8205    1.4096    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -0.6760    1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4514    0.0904    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -4.2556   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -4.9660    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -3.3396    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -5.6485   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -6.4393   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -5.5461    2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -4.1883    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -5.5172    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -6.8887    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -3.2601   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -1.4400   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    0.5462   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    0.9116   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.3799   -3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.1051    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -1.0343    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.0557   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    0.5175   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    0.1431    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    2.3719    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    4.4724    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2231    4.0514    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970    4.2513   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679    2.4773   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828   -1.2636    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5862    2.1611    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031   -1.5601    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4944    0.5462    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991   -0.9727    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2234    0.5465    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 46  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 24 27  2  0  0  0  0
 24 56  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 60  1  0  0  0  0
 32 35  2  0  0  0  0
 32 61  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25446009

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.23
11 0.3
16 0.57
17 0.36
19 0.44
2 -0.57
20 0.57
21 -0.14
22 0.32
23 -0.15
24 -0.15
25 0.08
26 0.08
27 -0.15
28 0.56
29 0.46
3 -0.36
30 0.05
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 -0.15
36 0.14
4 -0.36
46 0.37
5 -0.73
55 0.15
56 0.15
57 0.15
6 -0.66
60 0.15
61 0.15
62 0.15
63 0.15
7 0.58
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 8 10 29 cation
5 11 12 13 14 15 rings
5 3 4 25 26 28 rings
5 7 8 9 10 29 rings
6 21 23 24 25 26 27 rings
6 30 31 32 33 34 35 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>
0184467900000001

> <PUBCHEM_MMFF94_ENERGY>
92.4472

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.979

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18411695508718870777
10305334 12 18334573534180610810
10675989 125 17767136306096313921
11093857 5 18339658827705824582
11763715 3 17470758931446263629
12988421 55 18263922142742511341
13165053 371 17402898821515483721
13560911 23 18338784728793279864
14150023 24 18263640672081547925
14190465 44 18342457062489967716
14844126 61 18268995460896732235
15131766 46 16590870266867014924
15684973 49 18200572761842402063
18393751 57 18265347127082076973
19304144 158 17971195829813572805
21033648 29 18269573649446678885
21304303 282 18411981352157512607
21639891 77 17988365995705232049
23522609 53 17823439222202652620
3504750 166 18334568054297427518
4073 2 18412829097419279870
42626532 9 18123468542602329451
44880168 125 14057018129803149864
49967989 163 18267317589484131982
5080951 261 17968087659567271055
6009941 240 18273214188860419136
6058803 2 17825406321033754580
6691757 9 18342179959704912649
9896288 288 18336555971226098971
9961470 85 18269281166716909910

> <PUBCHEM_SHAPE_MULTIPOLES>
687.5
20.52
7.32
1.61
54.77
11.46
0.43
-16
-7.22
-18.3
-2.63
0.22
0.27
-2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1486.771

> <PUBCHEM_SHAPE_VOLUME>
377.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$