52781026
  -OEChem-04252420523D

 46 48  0     1  0  0  0  0  0999 V2000
    4.4867   -0.5629   -0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    1.7889   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    0.6556    1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    2.2484    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    2.2995    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    2.9621    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6868    0.4970    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -0.8321   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    2.2970   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    1.1373    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.4322   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -1.6516   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    1.6902   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    1.2623    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -1.3960   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    0.2366    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    0.6984   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   -0.6307   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.6937   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -2.3978    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -0.4953    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -2.4821   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -3.1860    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -3.2283   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -1.8302    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -1.8190   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    2.8792    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.5334   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    4.5581   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    4.9056    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    4.9719    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    2.7322    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.2293    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    1.8089   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    2.2980    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -2.4306   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725    1.2938   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -1.0697   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.1168   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -2.3765    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -0.1193    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -2.5150   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -3.7678    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -3.8484   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -2.6924    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -2.5804   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52781026

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.28
10 0.54
13 0.48
14 -0.15
15 -0.15
16 -0.04
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.01
28 0.37
3 -0.57
32 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.73
6 0.36
7 0.09
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 1 16 21 25 26 rings
6 12 19 20 22 23 24 rings
6 7 8 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03255FE200000001

> <PUBCHEM_MMFF94_ENERGY>
62.0834

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18410574024323628203
11513181 2 18131355241194111054
12422481 6 18199206013712897497
12592029 89 18409736157924075995
12788726 201 18339652144245457836
13122387 1 18338797797914076090
13140716 1 18411710876127836177
13402501 40 18342177735365546726
14117953 113 18124872352673576031
14394314 77 18411420609406435320
14725015 67 18265885866040282066
14955137 171 18337968822065899433
15403338 16 17533202090473186067
15420108 30 17337894633477951545
17349148 13 18060143158601763581
19591789 44 18410569583147738833
19930381 70 18337105679072341410
20691752 17 18122087324032834003
20905425 154 17982171110865748950
21857420 4 15975755139654167182
22113638 7 18341325699315445038
23227448 37 18411697729333579063
23559900 14 18125718147841531576
3027735 51 18122903135896400489
34934 24 18265612259607531960
3680242 22 18337395928893980939
463206 1 18409732867699545539
474 4 18410012109193743571
59755656 215 18263921039115439397
6138700 20 18411984624432046414
6287921 2 17485943942713604359

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
8.75
4.61
1.15
0.86
2.21
0.01
-1.23
0.38
-1.58
0.1
-0.26
-0.35
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1095.5

> <PUBCHEM_SHAPE_VOLUME>
278.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$