6531
  -OEChem-04262415563D

 50 50  0     1  0  0  0  0  0999 V2000
    1.6072    0.5989   -1.2039 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -0.5968   -1.1899 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    0.4624   -2.4409 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971   -0.4764   -2.4285 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.0690   -0.9646 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567   -0.0766   -0.9616 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    0.3979    1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -0.3803    1.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -1.5067   -0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    0.7091    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -0.7138    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    1.5002   -0.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.1355    0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7528    0.1462    0.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7520   -0.1539    2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    0.1778    2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -2.5167   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    2.1131    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -2.1177    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    2.5084   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -3.8691   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    2.4201    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -2.4218    2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    3.8624   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.2157    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433    1.2262    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -1.2368    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    0.2800    3.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    1.2607    2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -0.2514    3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -2.3618   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -2.4737   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    2.4952   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    2.5940    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -2.5031   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -2.5972    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    2.3544   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    2.4616   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -4.0302   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -3.9273    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872   -4.6735   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    2.0344    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307    1.9331    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    3.4976    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -3.4992    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -1.9361    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -2.0328    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    4.6654   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    3.9242    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    4.0224   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6531

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.48
10 -0.55
11 -0.55
12 -0.55
13 0.51
14 0.51
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.48
20 0.28
3 -0.68
4 -0.68
5 1.47
6 1.47
7 -0.56
8 -0.56
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 acceptor
1 8 acceptor
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000198300000001

> <PUBCHEM_MMFF94_ENERGY>
15.8678

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17774440624302042840
12553582 1 16487260928201931063
12596599 1 17530967968992232911
12616971 3 16702315554630103836
12788726 201 17387426837317478979
13583140 156 18272370858382069966
14251757 17 18411418371432158756
17349148 13 15647326476561285456
20645477 70 17275384322368226548
235170 7 18411699915128346139
23557571 272 17968667115101096891
23559900 14 18115026303815533310
268830 7 16916794006141421987
633830 44 17386861512247435452
7399639 24 18267304407627886004

> <PUBCHEM_SHAPE_MULTIPOLES>
481.79
12.24
3.56
2.8
0.08
0.02
0.95
-0.01
-3.25
0
-0.53
0
0
4.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.17

> <PUBCHEM_SHAPE_VOLUME>
321.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$