69116992
  -OEChem-04242407493D

 37 38  0     0  0  0  0  0  0999 V2000
    1.5318    2.0544    0.7642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    3.7612   -0.8174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -3.1975   -0.0595 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    1.9226    1.2101 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    1.8069    0.9012 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918    2.6943   -0.6525 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    0.4338   -0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -3.8664    1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -3.9214   -1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -0.8248    1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -1.7777   -0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -1.2526   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.3748    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -2.6088    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.8423   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.7713    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.0372   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -1.9016    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -0.1197   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    0.5293   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -1.3351    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    1.6851    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    0.1117    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    2.7321   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    1.1587   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366    2.4690   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    1.7223    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -2.8579    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -1.6069   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.6326   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.4829   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -2.8568    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    1.4734   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930   -1.8462    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -0.9030    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    3.7549   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    0.9391   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  3  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69116992

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.57
11 -0.79
12 0.03
13 0.09
14 -0.17
15 -0.18
16 0.72
17 -0.15
18 -0.15
19 0.08
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 -0.15
25 -0.15
26 0.18
27 1.3
28 0.15
29 0.15
3 1.45
30 0.42
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.36
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 11 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 12 17 18 19 20 21 rings
6 13 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
041EA44000000001

> <PUBCHEM_MMFF94_ENERGY>
70.5737

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 18057620784386586065
10483366 6 18270132210734697990
10675989 125 18410856560705484408
11273773 38 18410013273077243740
11720765 8 17774730754123125678
12107183 9 18261938744599983602
12633257 1 18116132429376577067
12788726 201 17560524997531211985
12925494 130 18411415133881775905
13878862 14 18120068621264441197
13885169 86 18261679293334962300
13944108 23 18268712710314559080
14114211 80 18341899631505490982
14251764 75 18336830887270724900
14790565 3 18337955704940761012
14849402 71 18262798454812689794
151778 21 18410845551749613638
15198563 99 17552070019291317631
16760501 71 18410859833217200585
1768 23 17344928325783238129
20567600 9 18272090461421090218
21033648 29 18197209455004961504
21365058 113 17696486082605463502
23559900 14 18268711598071296375
23569914 152 17986700112080118236
245318 6 18187940528769483981
3411729 13 18411139104337962551
3680242 22 18335129852930705378
397830 11 18335152956187577115
4058900 60 18335426780925693602
5104073 3 18187086114241481963
5252454 2 18338783602598906622
5718773 13 9439409012108448180
57724786 102 18269838610463527143
636775 72 17834955653047732848
7288768 16 18041838531555867338
7808743 9 18119242007579587174
9980921 52 14761578486114654652

> <PUBCHEM_SHAPE_MULTIPOLES>
512.96
16.03
4.74
1.11
7.17
2.21
0.09
-19.48
-0.55
-2.52
-0.15
0.11
0.13
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1063.187

> <PUBCHEM_SHAPE_VOLUME>
296.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$