2829998
  -OEChem-05201323203D

 44 45  0     1  0  0  0  0  0999 V2000
    0.4587    3.0014   -1.7273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    3.8721    0.2197 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    4.1425    0.8209 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.4630    2.8324 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    0.3739    1.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375   -2.7473    0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -2.8683    0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    0.7913    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    1.0539    0.5793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.2874    1.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    1.6765    0.6732 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8374    3.0829    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -0.6681   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.2166    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -2.0176   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.1679    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -0.0117    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -0.0962   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -2.8274   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -2.6391    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -0.9570   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -0.9062   -1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -2.2716   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    1.2193   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -0.6640   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    1.5124   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    0.5708   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -2.2568    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.7838    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    0.5713   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.0561   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.9664   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -1.0558    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -3.8932   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -3.7203    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -2.2117    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -2.4864    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476   -0.4734   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -2.9019   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    2.0367   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -1.3798   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    2.4840   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    0.8009   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -3.6217    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  2  0  0  0  0
  6 28  1  0  0  0  0
  6 44  1  0  0  0  0
  7 28  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  2  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  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
 21 25  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2829998

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.29
10 -0.55
11 0.6
12 0.87
13 0.09
14 0.54
15 -0.14
16 0.5
17 0.12
18 -0.15
19 -0.15
2 -0.29
20 0.14
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.63
3 -0.29
30 0.37
31 0.37
32 0.15
33 0.37
34 0.15
38 0.15
39 0.15
4 -0.38
40 0.15
41 0.15
42 0.15
43 0.15
44 0.5
5 -0.57
6 -0.65
7 -0.57
8 -0.73
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 6 7 28 anion
6 13 15 18 19 22 23 rings
6 17 21 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10

> <PUBCHEM_CONFORMER_ID>
002B2EAE00000002

> <PUBCHEM_MMFF94_ENERGY>
91.8061

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.875

> <PUBCHEM_SHAPE_FINGERPRINT>
11763715 3 17131291115945691120
12166972 35 17704061924242363839
12422481 6 11671785944678763916
12553582 1 18337398136601941472
12623949 98 17904776814353289107
12788726 201 17978504239455273345
14251757 17 18408879646671675579
14251757 5 18191022305338282109
14950920 106 13110380356853516638
15775530 1 17464842433343718392
17349148 13 16845573131962667151
17909252 39 18340488962498657192
21033650 10 17531530862916049268
21401589 2 11242553136460520716
22393880 68 18187077377655008859
23379529 103 18339364183699383727
23559900 14 18337382846587218209
25222932 49 15551040164737568349
2838139 119 15140682475476719406
3459 39 10953746663529242172
4280585 95 18262228937821974680
46194498 28 18043251447221122983
463206 1 18410300228247386859
5081480 168 17603598434348116349
613672 6 18341313553042482281
6669772 16 17839188751096890508
6823239 73 18409157831565767784
7064713 232 11527944577731340041

> <PUBCHEM_SHAPE_MULTIPOLES>
553.13
12.41
4.55
1.97
0.24
3.22
-0.44
-11.1
7.16
-0.97
-0.02
0.46
0.05
2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.355

> <PUBCHEM_SHAPE_VOLUME>
322.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$