5510
  -OEChem-05052406113D

 39 41  0     0  0  0  0  0  0999 V2000
   -2.4763   -3.4228    1.2925 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.4178    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -1.2537   -0.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    0.1672    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -0.6266   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    0.1882   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -1.1594    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.1125    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    0.8967    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    2.2879    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -1.6766   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -1.9401   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    1.2169    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.7702   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.3472   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -1.9780    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.9202   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    2.1614   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -1.9531   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    1.4804    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    0.6998   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    3.0989    1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.4889    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    0.4245    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -2.3009   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -2.7679   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.8401    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.2158   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.9443   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    4.0031   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    2.6541   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.9835   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.4464   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -2.9880   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.2955    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    0.9055   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    2.6888    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    3.1063    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    4.1342    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5510

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.38
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.59
17 -0.15
18 -0.15
19 0.3
2 -0.23
20 -0.15
21 -0.15
22 0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
35 0.15
36 0.15
6 0.12
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
6 4 5 13 15 20 21 rings
6 4 5 7 8 11 12 rings
6 6 9 10 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000158600000001

> <PUBCHEM_MMFF94_ENERGY>
99.5289

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17613191509885196439
10498660 4 18335688442928078557
10646746 165 18409730673435448420
10670039 82 18118140280150075212
11640471 11 17023729144110111515
12156800 1 12040504162476280865
12173636 292 18058729079279724205
12403259 226 18198626734162077522
12788726 201 18339066151887250707
128993 33 17974856068585696189
13464514 151 18197787600673780482
13583140 156 14490480819772314364
14123250 116 18271525273790097513
14251764 38 18342451574107196352
14386348 128 18046918077897431565
14713325 29 18338813281134353146
15664445 248 16049778549266991085
17357779 13 18196362843656718735
18186145 218 18343585110296429748
18981168 100 17387420034158061343
19930381 70 17555158517203819481
20465049 17 17264421937736003317
20510252 161 18261390104454244907
20600515 1 17682426954044204363
21524375 3 18050286960414065095
21623110 236 17972888226229749972
22182937 141 18339934726759222225
22907989 373 18265061395428123308
22956985 138 15661423629265010634
23419403 2 17469867244775367499
23557571 272 18262809599688196802
23559900 14 18198627623779970390
238 59 17559932425230190292
23845131 108 18046924679942550897
2637199 183 17768258911979583441
350125 39 18044658598967356835
4028521 119 18336818723849087157
469060 322 17241060889263840617
6287921 2 18341345482199093764
6442390 28 18119549656155455051
7399639 24 18127132094404310090
81228 2 18042425641090731835

> <PUBCHEM_SHAPE_MULTIPOLES>
445.75
7.72
3.68
1.72
9.62
0.16
-0.15
2.07
-1.34
-4.5
0.96
-1.06
0.34
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.557

> <PUBCHEM_SHAPE_VOLUME>
247.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$