66651461
  -OEChem-05122406443D

 37 38  0     1  0  0  0  0  0999 V2000
   -3.8037   -0.6715    1.1978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.7587   -1.8643 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.9755   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.3742    1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -0.8227    0.6328 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.8254   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    0.1925   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2390   -1.6566   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -1.1067   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -0.3191    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.2091   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    0.9195   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -1.0257    1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.2301    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    0.0611    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.2844   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -2.8461    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    0.5539    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.6633   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    2.9870   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -1.5079   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -0.3011   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438    0.2212   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    1.4354   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    1.6780   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -1.9330    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.1127    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -0.1717    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -0.0199    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    0.3727   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -3.2712    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -3.4363    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    0.8539    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    1.0491   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    3.4779   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    2.5387    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    3.7328    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
66651461

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 0.33
11 0.04
13 0.51
14 0.66
15 -0.15
16 -0.15
17 -0.3
18 -0.15
19 -0.15
2 -0.08
20 0.28
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.18
6 0.14
7 0.35
8 -0.09
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 4 acceptor
5 2 5 9 10 11 rings
6 10 11 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03F905450000000B

> <PUBCHEM_MMFF94_ENERGY>
52.5313

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.367

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342166748527993333
11132069 177 18201715171602679236
11471102 22 15068620474696791782
11640471 11 17967529038967030468
12236239 1 17749102313898619902
12670546 56 18339907265460979018
128993 33 17698456433222316361
13538477 17 18187359956744250166
13764800 53 18411987978769894947
13965767 371 17538566508762653436
13994607 96 17677636274454488844
14142880 1 18271250400579210089
14251745 187 17489296512295302354
14341114 328 17822304474156244561
14787075 74 17677342752163032939
15775835 57 18186799158231808205
16945 1 18410569608669635806
17357779 13 17486750129692214911
18186145 218 17060622187686777766
18981168 100 18122336887539484548
200 152 16153704384002764483
20715895 44 17462546335638697645
21524375 3 18200309901258570758
21623110 236 17984416605646910136
22802520 49 17917161497962638143
23114952 82 17345489106271655422
23227448 37 18267016344139935132
23402539 116 18271234001982279543
23419403 2 17557698355025601011
23557571 272 18129384963206013614
23559900 14 18272374166171798958
238 59 16985442951035861557
25 1 16845580794200361574
296302 2 16950566566803889069
3323516 105 16128367177431738944
350125 39 18051980220699229599
3797600 57 16810723024182862789
4028521 119 18202276987906176701
4340502 62 16805888395079466409
9925002 15 16478513510381465342

> <PUBCHEM_SHAPE_MULTIPOLES>
400.59
7.44
2.25
1.67
3.3
0.55
0.2
1.77
0.1
-1.75
-0.09
0.4
-0.22
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.897

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$