8673282
  -OEChem-05052407123D

 31 31  0     0  0  0  0  0  0999 V2000
    4.0361    2.5083   -0.2351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    0.0166    0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -1.3674    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    1.9483    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.5349   -0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    0.3105   -0.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -0.0085   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    0.7863    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305   -0.6748    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -0.1549    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -1.3772    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356    0.2271    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.7923   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205   -1.1119   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -0.2218    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -1.9106    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    0.7348    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -1.0320   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    1.4683    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    1.3473   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.5494   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3868   -1.5612    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4297   -0.1481    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -2.0944    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.2906    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990   -0.2489   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0022   -1.7528   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515   -1.6785   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -1.2810    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -2.9802    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316   -1.3975   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8673282

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.57
11 -0.15
12 -0.29
13 0.49
15 -0.14
16 -0.15
17 0.71
18 0.16
2 -0.43
21 0.37
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.55
6 -0.62
7 0.12
8 0.34
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
6 6 7 11 13 16 18 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>
2

> <PUBCHEM_CONFORMER_ID>
0084580200000001

> <PUBCHEM_MMFF94_ENERGY>
36.8648

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412827975557063841
10912923 1 18059583477160678825
11287383 113 18408044017633598889
11524674 6 15913607290200050327
11724838 91 18343578573234853566
12107183 9 17546448877562001592
12166972 35 18408045112777192277
12236239 1 18201721747661664081
12616971 3 17846208960328761757
12916748 109 15339124528274141427
13073987 5 18342737365045484848
13167823 11 18411980239075199746
13533116 47 18410857663657478792
13862211 1 18410009905627230650
1420 363 18187653500742580139
14251732 16 18342176700061994609
14251764 18 18407760331265708450
14461889 52 18263923417967645946
15716309 27 18273216405121721939
17492 89 18055356842710403566
17834072 33 18411982468147116311
17844677 252 18409737226891449517
18222031 100 16805608061735862068
19489759 90 15864069858714382869
20157964 124 18408605894146019288
20621476 66 7925638821711971687
20645477 70 18338801109418757590
21150785 3 17895205406566163526
21267235 1 18341057337222054926
21315763 129 18337108960501318972
23035841 295 18060137652802031479
23081809 10 18131073744942613793
23402539 116 18410009915008241693
23522609 53 17915205557652139969
23557571 272 16950563234040954775
23559900 14 18188207723581133281
29717793 49 18411138013442324941
335352 9 18408610271545830398
3545911 37 18410294722652623128
4073 2 17968384549350601058
4214541 1 18337392638732922913
42788 4 18410013230348382777
4325135 7 18343019999784554783
465052 167 18202567263328990150
474229 33 18412546518177083583
5104073 3 18339080384818189208
54446538 1 18410575076147361176
7495541 125 17704067425768389819

> <PUBCHEM_SHAPE_MULTIPOLES>
344.73
17.87
1.87
0.68
21.92
0.56
0.06
-4.36
1.79
-2.27
0.1
0.5
-0.06
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.144

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$