6433355
  -OEChem-10091907393D

 29 29  0     0  0  0  0  0  0999 V2000
    2.5543    1.6706    2.0044 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -1.9959    0.3767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422   -2.6253    1.0548 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    1.0658   -0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.4373   -0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    2.2676    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.3601   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    0.3181   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    0.5488    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -0.5471   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    1.0917   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    1.1429   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -0.1811    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -1.2770   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -1.0938    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.1868   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -0.2385    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6635   -1.1309    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.0962   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -0.6066   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.6931   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    2.0123   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    1.3506    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -0.0395    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.9835   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -0.1288   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    0.0897    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009   -0.6357    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -1.4112   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6433355

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
201
60
78
98
35
117
184
140
150
176
138
132
166
58
205
101
171
63
148
15
115
143
151
92
45
33
203
173
18
165
182
39
192
64
99
141
51
157
179
186
183
120
62
100
34
67
114
196
185
54
107
126
193
104
52
155
122
113
199
17
162
44
3
59
86
133
181
149
87
168
108
95
26
81
83
119
75
55
177
213
80
70
53
167
42
93
188
159
27
76
154
36
135
200
65
190
43
106
174
163
20
204
142
97
169
121
123
191
144
207
79
161
118
206
137
189
68
19
50
71
178
22
136
94
128
56
116
2
23
211
180
194
21
96
153
124
164
69
37
48
28
172
129
46
208
112
156
146
134
29
110
49
73
187
77
66
210
170
25
202
195
4
102
47
147
84
24
105
175
89
38
111
32
14
91
212
109
40
11
125
88
74
130
198
152
127
145
5
85
8
30
10
41
209
12
82
57
16
197
90
31
139
131
103
6
9
160
214
61
7
72
158
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 0.42
12 0.66
13 -0.15
14 -0.15
15 0.18
16 -0.29
17 -0.29
18 0.43
2 -0.18
21 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.29
4 -0.36
5 -0.43
6 -0.57
7 0.08
8 0.34
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 6 acceptor
6 7 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00622A4B00000001

> <PUBCHEM_MMFF94_ENERGY>
33.8253

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16272206388505773844
10693767 8 15358529732648791762
11545043 162 18340482279703455553
117890 112 12031792457255944447
11796584 16 18117272558303829454
12596602 18 18273497883960695641
12616971 3 16917061179267791037
13167372 99 11815904435304921367
13668630 136 17312823779873492451
13862211 1 18334859424699738751
13955234 65 18271237339683967784
14123256 34 18413113844142880566
14251740 57 18261392307914885729
14251764 30 18408885131434180667
14341114 176 17346880044041222096
14341114 328 15482671307989034149
14528608 73 11241968200928232829
14848160 23 18410289220878638325
15183329 4 13695860425184049903
15188451 53 18411697691047456247
15238133 3 14045738253124706234
15348495 7 18060420261744859315
15475509 35 18263349318907326442
18222031 100 17675924313581005109
20281389 69 11743846850563640887
20526848 3 11671776083096372002
20621476 21 18335144180778457215
20645477 70 13767924572804430304
21637258 2 17894907412670322446
23402655 69 12829493618937456388
23559900 14 18041281062339496053
25122255 55 18334304175607101875
2916195 48 10015574013427547165
29717793 49 16515687702026671462
3004659 81 17312822688677167831
3060560 45 13551482428117244104
312425 54 18130801006008615315
3472631 163 10663805395576187338
351380 3 18113617880838432311
465052 167 18411141346078659262
5104073 3 17845935104586896720
59682541 52 12973869408438142449
7062679 6 11455896858430127283
7495541 125 18273210894082738088
7970288 3 18187645782365083051
8863177 126 18340769337926641339
960060 61 14851601085682804457

> <PUBCHEM_SHAPE_MULTIPOLES>
358.43
17.25
2.16
1.32
21.75
0.59
0.36
14.21
4.08
0.86
0.69
-0.97
-0.14
1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.697

> <PUBCHEM_SHAPE_VOLUME>
217.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$