71096330
  -OEChem-04262415333D

 38 38  0     1  0  0  0  0  0999 V2000
   -3.0481   -0.7483    2.5932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.1364   -1.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -2.5863    1.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -1.1581   -0.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.3296    0.3933 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    0.7114    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -0.5235    0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4526    1.8186    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    3.0201    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -0.2072   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.0911   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -2.1400   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -0.1188    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -2.6500   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -0.2817    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    0.2572   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -0.0688    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    0.4702   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796    0.3072   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.1259    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    0.4052    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -1.2541    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    2.1703   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    1.4141   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    3.4670    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    2.6772    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -0.8597   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    4.4844   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    4.9232    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    3.6876   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364   -0.6000    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.8128   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075   -3.2758   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -3.2437   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.4037   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029   -0.1918    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    0.7624   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100    0.4729   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  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 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71096330

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.57
12 0.57
13 0.12
14 0.06
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
27 0.37
3 -0.57
31 0.37
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.73
5 -0.55
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
043CD80A00000001

> <PUBCHEM_MMFF94_ENERGY>
40.1418

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114466639401336271
12549972 3 17894918399423837881
12707595 3 18336829671868826610
12916754 54 18343298163642309871
13134695 92 18338796702623679838
13631057 29 11604551977061491321
13955234 65 18411138065039967842
14178342 30 16298657395564585825
14556957 393 17905646262162977494
15806764 133 18263355898063844757
15842332 3 17417819452065225515
1813 80 17773328837678976998
18186145 218 17967529035236591545
18222031 100 18058725780824274262
18785283 64 18263078967885102224
18915476 22 18337681913617870952
192875 21 17418369160814061939
19784866 34 17984699180309295816
20369508 70 18262230024148390482
20645477 70 18412260623146190975
20693207 138 18040439871503647327
21065201 7 16805323284382955299
2255824 54 18272368668160102590
22943178 12 18040439918795630603
23175994 123 18266748982314859407
23402539 116 14835541550639598007
23557571 272 17458631163446574545
23559900 14 17603872190988397407
312423 11 17775012279911352499
474 4 18269550718510660528
57724786 102 18412550903249178153
6049 1 17968103014291437169
6823239 73 17240492415644872692
7615 1 17418376882969853889
81539 233 18339077224139035304
9841814 1 18336256843812118538
9971528 1 17845928525150997642

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
10.09
3.29
1.71
5.63
2.2
-0.5
0.4
0.68
-8.97
0.09
1.72
-0.38
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.742

> <PUBCHEM_SHAPE_VOLUME>
219.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$