146152611
  -OEChem-06142410153D

 35 37  0     0  0  0  0  0  0999 V2000
    3.7632   -4.1549    0.0951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5479    1.2686   -0.5635 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    3.3211    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.3066   -2.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -0.1433   -1.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    1.2238    0.8720 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -0.8986    0.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    0.3865   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.7242    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -0.5865    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    1.6709    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348   -0.2912   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    2.0831    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    1.4819    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -1.2783    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    0.0840    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -0.1816   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    2.2348   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -1.5030   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -2.5094    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.1559    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6539   -2.0828    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    2.1224    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    2.4411   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.5825    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276   -1.6080   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    0.9822    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    2.6654    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.2939   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015    0.7117    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.2232    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    3.3092   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -1.7254   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -2.9156    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012   -2.7966    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 22  3  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152611

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.09
11 0.3
12 0.2
13 0.72
14 -0.09
15 -0.2
16 0.26
17 0.04
18 -0.11
19 -0.15
2 -0.08
20 0.18
21 0.16
22 -0.18
3 -0.57
31 0.37
32 0.15
33 0.15
34 0.15
35 0.18
4 -0.21
5 -0.21
6 -0.73
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 22 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
5 2 14 16 17 18 rings
6 7 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61CA300000001

> <PUBCHEM_MMFF94_ENERGY>
31.5622

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.521

> <PUBCHEM_SHAPE_FINGERPRINT>
117089 54 18197508324463012647
12107183 9 18198916808074817401
12422481 6 17058662763666730519
12553582 1 18131057255872243477
12596602 18 17058940051240323155
12730499 353 18263367052114673168
12778500 126 18341344340296553057
12788726 201 17632026294688618041
13009979 54 17844528799704321738
13402501 40 18115028631529617299
13533116 47 18340490071185210427
13782708 43 17676483917502072115
13911987 19 18045242658964918332
13955234 65 18199183086856166305
14114211 68 18116735082281456838
14576447 43 18412548691382672808
15375462 189 18131063857310888701
15537594 2 18131068289969975927
17492 89 18267867185851557434
19319366 153 18197495332206982540
20291156 8 18272081652427445756
20567600 75 18261102011977020455
20645477 70 18334009510168172553
21033650 10 16081927010531463997
21267235 1 18343027683554880686
212916 134 14620803721426101893
21344244 181 17844832411248522734
21634736 98 18341048494090023454
21713013 43 17895751790603851167
221490 88 18408604729893293170
22950370 63 18413110567789377667
235170 7 17603575318601286711
25222932 49 18199466756656156247
314194 84 18342734148357813319
3323516 105 18334008423942373217
33382 64 18337114557376059609
3421961 26 18413103978813803481
345986 75 17775570832029305329
46194498 28 17749106746320889205
465052 167 18201445834915560759
5104073 3 18130222653600746937
56633871 153 17775001246257128831
7970288 3 18194964045749840627
88748 71 18339359652239783063

> <PUBCHEM_SHAPE_MULTIPOLES>
432.68
12.4
3.81
1.06
18.51
2.17
-0.34
8.91
0.14
-4.33
0.75
0.77
-0.18
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.758

> <PUBCHEM_SHAPE_VOLUME>
249.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
