66667062
  -OEChem-04262402093D

 36 37  0     0  0  0  0  0  0999 V2000
   -3.9658   -2.1922   -1.4029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    0.7426   -0.4834 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771    2.4716    0.6594 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.4575    0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -1.5960    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010   -0.3801   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    2.1066   -0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    0.5446   -0.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.3626   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.5745    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.2978   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.4957    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -1.3171    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    0.2075   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -1.2778    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.2469   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -0.6168    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062   -0.8213   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    1.3907    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -0.8476   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610    1.3644    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235    0.5959    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7087    0.2453    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    0.0315   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.4039   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -1.9294    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.7775   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.8577    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    0.8689   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    1.4055   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6785   -1.7119   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4492    2.2153    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -0.4212    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.3204    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    0.8241    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794    0.2249    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66667062

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
181
159
24
153
152
121
195
158
144
120
191
192
216
70
155
40
221
201
46
98
35
208
213
139
67
164
48
188
180
103
4
209
123
220
42
145
29
38
59
47
202
219
223
54
141
75
94
95
198
53
22
79
163
200
90
151
218
49
17
56
15
126
183
105
23
2
167
175
27
118
222
127
148
207
109
174
134
39
34
97
179
204
184
116
28
182
178
176
154
161
26
150
173
84
166
60
133
136
199
125
72
124
43
50
12
101
185
212
88
68
132
73
6
122
138
69
160
211
63
25
55
157
177
135
165
44
169
96
32
8
170
7
102
146
162
149
137
187
107
37
65
130
156
30
21
131
91
205
140
108
197
86
214
11
171
128
206
85
203
215
110
20
142
189
113
14
193
83
114
16
61
147
66
92
74
89
41
81
80
99
115
194
168
172
93
76
111
64
78
62
190
143
196
210
57
129
36
51
87
9
112
104
77
117
217
10
33
13
119
3
186
58
82
18
106
5
52
100
45
71
31
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.09
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.72
18 0.18
19 0.19
2 1.33
20 -0.15
21 -0.15
22 0.11
23 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.42
31 0.15
32 0.15
36 0.15
4 -0.36
5 -0.57
6 -0.65
7 -0.65
8 -0.79
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
6 10 12 13 14 15 16 rings
6 11 18 19 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03F9423600000001

> <PUBCHEM_MMFF94_ENERGY>
57.0868

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14418138439390481790
10595046 47 18410853240036505131
10638233 991 18407761456231148588
10730089 173 18272090487649953257
11315181 36 18409166628492265477
11524674 6 13840266996294126641
11719270 70 12685088177246303936
12107183 9 17473821728554529315
12236239 1 18335137566718322707
12516196 113 18040716965386895437
12596602 18 18261111842503156505
12821665 9 18265897049818577167
13533116 47 17967810497661015498
13631057 29 18041562572309156131
14251752 14 17489870414731787670
14251764 18 18113616793847573218
14849402 71 18262242238856564948
14856354 85 18201719591714910071
14933364 13 18060420217998795872
15183329 4 18272374152848968886
19377110 9 18114169813926283920
20281389 69 17385438830559335828
21150785 3 18343866640485314030
21267235 1 18342739659386215127
21792961 116 16702027443528221623
220451 1 18342737407710567719
22224240 67 17167581604804755675
2297311 6 17704353273791986289
23035841 295 18059856159949171463
23081809 10 18409440375799833626
23198884 109 18343304760242525915
23536379 177 18202002109999277934
23559900 14 17418083360567803539
2767999 5 17749106712403807084
2838139 119 17894623773557667412
335352 9 18040439893912115038
34797466 226 17489590095238585384
4073 2 18260833738918082810
4325135 7 18409448089613507109
4340502 62 14273452574725673520
5104073 3 16299499466668354017
5265222 85 17774719886801247791
542803 24 18411697669250957403
543368 44 18334294279943987653
5758199 1 18113339708290470504
59755656 215 14476969964892162580
59755656 520 17749388195696724235

> <PUBCHEM_SHAPE_MULTIPOLES>
443.32
19.89
1.78
1.15
11.18
0.23
0.04
5.86
-2.21
-1.12
-0.03
0.73
-0.26
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.535

> <PUBCHEM_SHAPE_VOLUME>
256

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$