14840
  -OEChem-10091907373D

 41 41  0     1  0  0  0  0  0999 V2000
    3.3876   -2.1182   -1.8093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    2.3396   -0.3533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169    0.1429   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.2294    1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -1.4473    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -2.6658   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -1.2242   -0.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2558    2.3819   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.9351   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.9350    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -1.8945    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9934   -1.8733   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    4.3928    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -1.7214    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.9161    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -0.5745    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -0.7700   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.5227    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    0.1317   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    1.4243    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    1.2288   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -1.2995   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    2.9915   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    2.4433   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    0.6013   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    0.8646   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.8487   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    2.3543    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -2.9698    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -1.7784    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -2.9548   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -1.4761   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696   -1.6906   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    4.5115    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    4.7688    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    5.0144   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.9942    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    0.1172    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    0.6980    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -0.0199   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    2.2711    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14840

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
11 0.28
14 0.66
15 0.34
16 0.08
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
3 -0.56
39 0.15
4 -0.43
40 0.15
41 0.15
5 -0.36
6 -0.57
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 acceptor
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000039F800000006

> <PUBCHEM_MMFF94_ENERGY>
42.0878

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18187649162530127953
10498660 4 18335414647579564177
10670039 82 18260550021946779460
10937287 8 17976532815914136441
11059048 146 17910398281908450737
11135609 149 16915685609276526420
12596602 18 16588579932584805473
12670546 177 17988641955839010591
14187579 7 18413387627065642745
14251757 17 18343302560976625640
14251764 38 18411700950447969420
14251764 75 17837496246198709465
14347329 18 18409728456916378344
14739800 52 18115851040557389712
14848178 96 18190736440783506413
15537594 2 13110695959629473983
15961568 22 18263362654116070420
20645477 70 17632311085596709598
20765182 5 18260547831471903765
21033648 144 17985829469988524392
21033650 10 18042143062455105722
21859007 373 18200300157075347248
21864079 5 18334290921063167747
221357 26 18272085024219294825
235170 7 17917712409259736071
23557571 272 18336267941664855959
2838139 119 18266171911310848180
312425 83 18130788897704543358
341906 21 18040147439854198986
351380 3 14117526470924485167
46194498 28 18129383863767829636
497634 4 17632585989383934755
5281201 14 18272939323063300270
5283173 99 18412265017377574920
5895379 119 18187944888477599196
6299153 45 17969207959659511384

> <PUBCHEM_SHAPE_MULTIPOLES>
412.43
13.46
4.1
1.31
4.37
3.99
-0.16
6.85
-3.86
-4.67
-0.11
0.42
-0.43
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.893

> <PUBCHEM_SHAPE_VOLUME>
249.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$