70880760
  -OEChem-04262401443D

 32 32  0     1  0  0  0  0  0999 V2000
   -1.6725   -0.0674    0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    2.1181   -1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    2.0079    1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.0513   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    0.6076    0.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0582   -0.3028    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    1.9073    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.5166   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    0.1320    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647   -1.6276   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    0.2510   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    1.6231    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -1.9101   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -0.6126    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -2.6549    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -2.0062    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    0.8354   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.5227    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    0.2056    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    1.7143    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    2.5610    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    2.4480    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -1.4645   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -2.2317    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -2.2070   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    2.0590    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -2.4292   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -0.1375    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -3.7399   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -2.5864    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    3.0237   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    2.9022    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70880760

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
180
80
181
171
148
94
137
194
93
65
140
201
176
167
154
203
16
163
135
152
198
49
45
114
27
144
131
138
40
146
157
193
126
15
139
44
179
64
36
47
14
30
175
177
54
89
149
107
56
188
189
196
39
156
165
79
20
46
111
186
118
90
42
195
202
63
104
67
192
77
178
31
119
87
26
29
21
184
123
78
68
105
130
150
143
37
204
200
122
76
110
103
84
17
66
95
142
191
185
145
22
61
183
71
129
58
91
125
6
113
55
98
24
166
28
43
153
86
170
5
2
81
141
72
88
187
34
124
197
62
120
13
25
168
160
38
92
147
70
53
11
162
85
161
18
69
99
151
100
109
32
8
190
35
182
169
121
101
12
19
108
3
9
10
173
172
7
199
97
33
128
174
132
83
115
82
50
4
205
134
116
23
112
59
155
159
74
136
117
133
60
106
102
164
96
52
73
75
127
41
57
48
51
158

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
11 0.63
12 0.7
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.68
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.4
32 0.4
4 -0.57
5 0.28
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
6 8 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
04398DF800000001

> <PUBCHEM_MMFF94_ENERGY>
32.1402

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18198611319904682823
10980938 120 18411702114162307136
12251169 10 18268995293571608603
12346645 6 18334296508546665836
12696612 119 18339362946452968150
14178342 30 18196644103790268851
14251717 144 18408881867111563175
14289901 80 18341896303275010939
14787075 74 17412178042782145809
15375462 6 18412263960725851761
15442244 35 18196093248606930723
15501101 241 18260834752155136078
16945 1 18127389199673091110
19050596 39 18343304764859233867
200 152 18200296763707557687
20559304 39 18271810094509129176
20645477 70 18334007303188303351
20671657 1 18410580621335054404
20708731 107 18335710425013473094
21061003 4 18122055404094339950
21501502 16 18409737231349459969
21524375 3 18057889241253403504
221490 88 18409738365057965035
2255824 54 18335147492050205214
22854114 111 18342457071010687593
22959321 4 18410011044257735683
23559900 14 18411974741959867441
23590187 214 18411135840347453191
2748010 2 17905871605642636758
31174 14 18408036295176905526
3286 77 18410008814747599042
581208 293 18335137643626761951
7097593 13 18125727785963810859
7364860 26 18342459227189752042
81228 2 17023743382486257397
9709674 26 18411143511344140979

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
6.51
2.71
0.95
5.86
0.15
-0.14
0.92
1.38
-1.51
0.1
-0.04
-0.42
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.342

> <PUBCHEM_SHAPE_VOLUME>
176.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$