47047585
  -OEChem-04252416473D

 37 38  0     0  0  0  0  0  0999 V2000
    1.7265    1.5797    0.9946 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.5047   -0.9578 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -2.6802   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -0.5304    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.6138   -0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -2.2700    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -1.2237   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.9891    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    0.1476   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -1.7820    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    0.2433   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -0.2297   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650    1.4770    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -0.0152    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.4992    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530   -1.2025   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    2.6162    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    1.9012    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    2.5677   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -3.2413   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -2.3704    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -1.1735   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -1.5793   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -2.8367    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -1.1262    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -0.7324   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    0.6138   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    0.1199    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122   -0.2104    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -0.7268    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095   -1.5307   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -2.0886   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    3.1089   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    3.3685    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    2.2745    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    2.3958    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    3.6280   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47047585

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
88
147
92
129
153
22
175
173
75
39
33
86
66
159
132
164
171
122
137
138
183
190
163
141
53
105
130
94
144
182
56
119
192
104
42
54
180
146
195
43
32
18
116
23
123
12
11
74
124
79
69
14
161
77
188
71
149
48
154
125
126
61
2
139
112
134
89
85
118
29
34
44
155
15
76
186
9
157
65
193
194
172
115
99
152
13
176
113
106
47
67
7
36
110
121
45
41
131
143
133
93
63
78
120
83
87
10
102
185
72
140
108
189
167
145
151
31
169
103
148
150
8
168
114
107
51
1
37
25
6
60
179
46
96
20
59
90
16
30
187
40
166
142
4
184
80
50
70
27
100
178
111
52
160
135
35
158
177
136
58
17
73
174
68
57
24
101
98
128
165
191
162
28
95
181
64
91
19
127
62
84
170
156
97
38
49
26
21
55
109
5
82
81
117

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.57
11 0.05
12 0.18
13 -0.14
14 0.44
15 -0.15
17 0.18
18 -0.15
19 -0.11
2 -0.08
28 0.37
29 0.15
3 -0.57
36 0.15
37 0.15
4 -0.49
5 -0.57
7 0.18
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 3 acceptor
1 4 donor
5 1 5 11 13 14 rings
5 2 9 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02CDE3A100000003

> <PUBCHEM_MMFF94_ENERGY>
17.7232

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18188756332343237253
10646746 165 18336262431363895680
10681291 71 18336270037914611233
11405975 8 18410291424012231946
128238 76 9078526215319132810
12916748 109 18336546130901680739
13177829 73 18338232661674634170
13464514 151 18339645520947003435
14123255 52 18336823092258309133
14251740 79 18271251512558631504
14251751 93 18412538786887427669
14251757 17 18200884958866977430
14251764 38 18337951319853121692
14251764 75 18054514608704774985
14713325 29 18261966227373348835
15183329 4 18040995108170864030
18186145 218 18410564081089047284
20645477 70 17844826948028989934
21141583 151 18272367572711652009
21864079 5 18336254700349078969
221357 26 18272086149490241799
22182937 141 18410860971209610313
23402539 116 18341609287737844604
23557571 272 17974000957824430643
23559900 14 18343863317061419696
25 1 18338514136493336059
2637199 183 18334576806660048467
32948 21 18408047312422212598
339767 52 10159688067521585253
3459 83 17342954645722508886
4028521 119 18262504971069684335
5048184 11 18337383847488957273
5104073 3 18335416911206567584
5161694 15 18060139842570467396
5281201 14 18269560592745514348
5283173 99 18412824699024615728
59027123 10 18130783494672471423
633830 44 18412818097068622502
7399639 24 17266927080337123306
9709674 26 18268145533975720276
9882013 296 7853570214591601270
9996256 80 18410859858813554659

> <PUBCHEM_SHAPE_MULTIPOLES>
382.88
11.05
3.08
1.03
5.25
0.05
-0.03
3.75
-1.98
-1.26
0.37
-0.01
-0.05
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.302

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$