61286
  -OEChem-10091907383D

 43 43  0     1  0  0  0  0  0999 V2000
    3.6238   -2.6382    0.4053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    0.5883   -1.6821 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    0.2166    0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.0512    1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -1.2765    1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.2591   -0.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8932   -0.5888   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    1.7357    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709   -0.0636   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -0.4342    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3419   -0.9019   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    1.9500    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5223   -0.3710   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -0.3106    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    0.4860    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    0.0751    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.0454    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.3540    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.8872   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    1.5122   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865    0.3917   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    0.2802   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -1.6157   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852   -0.6561    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064    2.2287   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    2.2658    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.0342   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075    0.9639   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.4753    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -0.4404    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381   -1.9334   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6210   -0.9386    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    3.0223    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722    1.4957    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    1.5419    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7798    0.6457   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2925   -0.3532   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4002   -1.0069   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.5241    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.4250   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    2.2369    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -1.7603   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    2.5149   -0.7419 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 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  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 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61286

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 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 -0.43
4 -0.36
41 0.15
42 0.15
43 0.15
5 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 13 hydrophobe
1 4 acceptor
1 5 acceptor
5 6 7 8 9 11 hydrophobe
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>
0000EF6600000001

> <PUBCHEM_MMFF94_ENERGY>
38.1329

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9079112285002406623
10299344 5 17989771099089187567
10595046 47 18341895160339151129
10693767 8 18057617460941612030
11524674 6 14333124205058618661
12166972 35 17560802160302748081
12730499 353 18113629980093758002
13533116 47 18341325626501785763
13668630 136 16773801397978507070
13673619 4 16486970722458313689
13685833 64 14620796015489894495
14123256 10 18410291427995982389
14251764 18 18412546500485108888
14528608 73 18409731759629716154
15183329 4 18411422791259474496
15348495 7 11239703215285439447
15475509 35 14404910125314424046
1577012 14 18339925922619675401
16994733 274 15864617373025309181
17844677 252 17418375800406415937
20281389 69 7997974587680553311
20554085 129 14562798976844831017
20645477 70 18341616971724799094
21150785 3 18409730672733906671
21267235 1 14117525345990823252
221357 26 18411978070143426953
22224240 67 11386363755642217601
22956985 138 16126150442348368214
2297311 6 17704070703614666857
23081809 10 18340207392784057923
23402655 69 18409455782680629898
23522609 53 17773904006820124281
23559900 14 18338791347052838305
246663 6 16773799225463702495
300161 21 13551188888155665809
3004659 81 17704072902231486906
335352 9 18333736802459714878
3472631 163 16443355316529804054
34797466 226 16845287285015314752
4325135 7 18341894099730077703
497634 4 18411134706850757133
59682541 52 18335979792161287270
59755656 215 17632577150214606887
6025842 7 18333731295863501890

> <PUBCHEM_SHAPE_MULTIPOLES>
418.3
22.9
1.79
1.35
20.55
0.22
-0.1
0.93
-14.13
-0.89
0.49
0.39
-0.08
-2

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.829

> <PUBCHEM_SHAPE_VOLUME>
253.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$