56851823
  -OEChem-04192400223D

 33 33  0     1  0  0  0  0  0999 V2000
    5.8376   -1.9618   -0.1634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -0.1581    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -0.7558   -0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    3.1174   -1.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    1.0653    0.3027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5964    0.1796    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598    0.7385    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.3027    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    0.6536    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -0.7489   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    0.3069    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    2.2141   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563   -0.6759    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -0.0471    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687   -1.4497   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -1.0989   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4312   -1.6820   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.4528    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -0.8187    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    0.0142   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    0.8423    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    1.7213    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    1.4719    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -1.0361   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    0.3982    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    1.2885    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1931   -0.3440    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -1.6682    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.2378    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -2.2642   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -1.6995   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3950   -1.3745   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736   -2.6875   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56851823

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.28
12 0.36
13 0.28
14 -0.15
15 -0.15
16 0.18
17 0.28
2 -0.56
23 0.15
24 0.15
29 0.15
3 -0.56
30 0.15
4 -0.56
5 0.34
7 0.28
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
03637D6F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.6785

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9583512118662677682
12555020 224 18261109699599858067
12596602 18 16988843873607583811
12616971 3 18340498854609504769
12892183 10 15984547680922341506
13464513 79 18412829071232530322
13533116 47 18201435938989125065
13862211 1 18410573955308817426
14178000 29 18408327678685651964
14251764 75 11814170595815993234
14252887 29 18411423895150504936
14366163 111 12179840606676582015
15183329 4 15285352895455085303
15188451 53 17846774118612810495
15848700 24 18333452032114018344
17539 30 18043246829899951140
1813 80 18408328765481209116
18222031 100 18334574646444596192
19784866 34 9583518702952978885
20028762 73 17917990572632818502
20369508 70 17676482890930723417
20645477 70 18115031934559538017
20871999 31 17458628865290996101
212847 35 8502654788305220870
21637258 2 18261388906606710162
22224240 67 18129934685398167650
23402539 116 18335703784545711921
23559900 14 18187930654924266425
2916195 48 8646470904664989038
32948 21 15791722010623002249
42 15 17917716781646998633
465052 167 18131635560956279158
636775 8 17627525844196390582
7495541 125 16200144430765509427
9841814 1 17749104534544892568
9971528 1 18409166640512484881

> <PUBCHEM_SHAPE_MULTIPOLES>
335
14.11
2.22
1.13
16.34
1.08
0.09
-12.03
0.06
-0.81
1.15
0.39
0.28
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.708

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$