146149838
  -OEChem-06142410143D

 39 40  0     0  0  0  0  0  0999 V2000
   -3.1844    1.4749    1.7611 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.2913   -0.9418 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.0559   -2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    0.1258   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -1.3577   -1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    2.5249    0.7684 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    1.6664    1.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    1.9229   -0.9882 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    1.2494    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    1.1763    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    0.3281   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    1.9859   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029   -1.0833    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017    1.1144   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    0.9484   -1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -0.7696    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -1.9879   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -0.0012    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -1.9555    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -0.4188    2.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -2.3731    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -1.6046    2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -2.7301   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179    0.1318    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    1.5373    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.2914   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    0.7186   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    1.6341   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    3.0427   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.4867    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -1.0517    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    2.6173   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    1.9980   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    1.2453   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -2.5760   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    0.1687    3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -3.2953    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.9290    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432   -3.3883   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 23  3  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149838

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.09
11 0.09
12 0.3
13 0.2
14 0.17
15 0.57
16 -0.01
17 -0.2
18 0.18
19 -0.15
2 1.2
20 -0.15
21 -0.15
22 -0.15
23 -0.18
3 -0.57
32 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.18
4 -0.65
5 -0.65
6 -0.21
7 -0.21
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
6 16 18 19 20 21 22 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>
-1

> <PUBCHEM_CONFORMER_ID>
08B611CE00000001

> <PUBCHEM_MMFF94_ENERGY>
29.3534

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260553273406295254
11595378 159 15123502619435901922
12107183 9 17701831972547758456
12467345 10 17417533497401013607
12592029 89 17458612429115611033
12596602 18 16629954551565683124
12633257 1 17773338771621554952
12788726 201 15936682666789267709
13402501 40 18261112950631436718
13533116 47 18131069359079235023
13544592 145 18334573529758276476
13583140 156 17560246967154994360
13726171 33 16081950147604560508
14022347 108 17603581928682984092
15163728 17 14492136534055121375
15375358 24 17970331814650587632
15415430 2 18040432161931570060
15840311 113 8213876937484720895
16752209 62 17240473685223916548
192875 21 17132116835960886794
19930381 70 18193548974300398879
20693207 138 18261386711983807004
21069387 34 18273219715644643466
21304303 282 15551365285498930657
23419403 2 17173783740066433473
23559900 14 18113619010652169564
23728640 28 17241593095767556025
484985 159 17413313464752894334
5283178 26 18116176427063644706
59755656 215 17096345334144138655
9709674 26 18262226824365807716

> <PUBCHEM_SHAPE_MULTIPOLES>
446.5
9.08
2.81
2.47
9.04
0.39
-0.3
2.6
2.66
2.01
-0.21
-1.13
0.24
2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.456

> <PUBCHEM_SHAPE_VOLUME>
261.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
