6005578
  -OEChem-04242406323D

 34 35  0     0  0  0  0  0  0999 V2000
    1.5467    1.9473   -0.8215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.2468   -0.3495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -3.4829   -0.1380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.1217   -1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298    0.6127   -1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    2.0508    0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -0.8548    0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -1.5688    0.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -2.5366    0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.4926    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -0.3480   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -0.0892    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    0.3623    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -1.3660   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618    0.4853   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    1.2074    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633    1.3069    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    1.1993   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -0.6729    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -2.2152    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    1.9252   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    0.0528    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395    1.3519   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    0.3334    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -2.0265   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    1.8361    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -0.2813    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -1.6440    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -1.0814    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -3.4885    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    2.9387   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -0.3995    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -1.1501   -2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    1.2637   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  2  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 20  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6005578

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
172
10
43
87
160
133
89
101
192
185
44
37
215
6
214
178
121
205
32
170
58
84
140
108
213
56
67
78
142
77
182
169
211
128
115
156
73
119
139
62
164
154
116
148
94
90
105
177
123
193
136
2
212
124
158
191
86
149
19
125
157
167
114
199
25
68
35
82
38
190
181
9
204
134
200
216
179
64
171
153
93
187
28
45
14
151
195
189
85
127
42
21
55
217
132
175
52
11
144
70
150
60
176
155
74
106
12
16
111
173
120
201
81
143
34
219
63
147
83
218
29
75
145
71
146
15
117
95
122
202
203
103
165
23
53
96
208
159
30
194
126
138
186
49
61
141
66
210
91
17
26
92
180
118
72
31
112
163
100
54
41
152
40
69
131
24
174
168
50
18
98
13
47
183
130
198
102
184
107
76
46
22
135
162
196
137
3
88
20
80
220
221
57
197
39
5
104
99
97
4
188
33
48
51
36
207
65
59
110
206
129
27
79
166
161
7
209
8
109
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
11 0.08
12 0.12
13 -0.15
14 -0.05
15 0.09
16 -0.14
17 0.54
18 0.18
19 -0.15
2 -0.18
20 0.5
21 -0.15
22 -0.15
23 0.18
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.4
3 -0.38
30 0.37
31 0.15
32 0.15
33 0.45
34 0.45
4 -0.53
5 -0.53
6 -0.57
7 -0.55
8 -0.52
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
6 10 11 13 15 16 17 rings
6 12 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
104

> <PUBCHEM_CONFORMER_ID>
005BA34A00000001

> <PUBCHEM_MMFF94_ENERGY>
74.4173

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.243

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760649162435775882
10595046 47 18343014498042679527
11049842 53 15909967704295208151
11089746 13 18201437038949444272
12236239 1 18202280282119705727
12633257 1 17968083227588484682
12788726 201 17130998555473818673
13402501 40 17749379352285007645
13631057 29 18198054979758347191
14251764 30 11530746082426136416
14790565 3 18118411868053950204
15081414 286 18261679181686437428
15840311 113 18122071901929432805
17780758 139 12179831823336749111
20511986 3 18130494263021981025
20612939 158 18339640031878721766
21033648 144 18187076278154236270
21033648 29 17023183774011909495
21033650 10 15841284657350357683
21298829 104 18411420575204900201
21421861 104 17676751134246916448
2748736 6 18338228397200026816
2838139 119 18409164407261080368
34797466 226 15625644107457066131
474 4 18408602539555366067
5104073 3 17968652839389285690
543368 44 18342737417033439465
57724786 102 17822303413320629524
6328613 192 18191311670913934796

> <PUBCHEM_SHAPE_MULTIPOLES>
448.37
15.98
3.06
1.19
0.31
2.03
-0.13
-11.57
-1.19
-3
-0.04
1.84
-0.19
-1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.882

> <PUBCHEM_SHAPE_VOLUME>
259.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$