2673126
  -OEChem-04262401243D

 29 30  0     0  0  0  0  0  0999 V2000
   -3.0472   -2.4382   -0.6414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    1.3996   -0.5145 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.2056    0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -1.3755    0.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    0.5947    0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -0.9813    0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    0.5951    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.0869    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    0.1936    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -0.1996    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    0.2552   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -0.8582   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    1.3588    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.9487    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    0.6288   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -0.5315   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    1.6855    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    0.7404   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.4515    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    0.9551   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    1.5619   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.1034    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -1.8442    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637   -0.2167   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    0.9425   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    1.4491   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995   -1.2569   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    2.6750    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.9948   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2673126

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.57
11 -0.14
12 0.18
13 -0.15
14 0.08
15 0.18
16 -0.15
17 -0.15
18 -0.15
2 -0.08
21 0.37
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.57
5 -0.49
6 -0.57
7 0.34
8 0.08
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 donor
5 2 6 9 11 14 rings
6 8 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0028C9E600000001

> <PUBCHEM_MMFF94_ENERGY>
40.1037

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 8502655909491995868
10595046 47 18411136956764461764
11089746 13 18259984899146224328
11315181 36 16917069970770135209
12091667 2 18335707152063842184
12107183 9 17618785756275200944
12236239 1 18408038498500520026
12507557 5 14273460283822568143
12596602 18 10592039163403241030
13167823 11 18411135852989755490
13288520 33 17917991698746750701
13668630 136 16200434684370393532
1420 363 14333408952125090164
14251752 14 18342457028646609622
14251757 5 18199747127536432887
14528608 73 18410292527803093564
15183329 4 18412543193296941892
15716309 27 11887956549170054596
17834072 33 18413106173520992388
17834072 8 18272933825562891372
17870717 6 17632581552450239143
18222031 100 15841549665712118304
19489759 90 17489307464767920753
200 152 18202001023156202912
20281389 69 16588021307853608436
20645477 56 14562528496308606395
20645477 70 18337391531275068650
20871999 31 18201715155066102409
21033648 29 14779535833533507197
21267235 1 18342176713564146287
220451 1 18202287987180317002
23198884 109 18412543202414488181
23402539 116 18410292519213217556
23402655 69 18408041810273687658
23557571 272 17274549732528548184
23559900 14 18059847415342990272
29717793 49 18273221872541081188
300161 21 18334855022141644736
3004659 81 18340207389328340926
328310 630 17677065636784272100
34797466 226 17489311931491944268
351380 3 12031786950802078308
4073 2 18041003990089152130
4214541 1 18413670218717460945
542803 24 18113336405502928096
559249 180 18343015549950912247
59755656 520 17167580505219690939
6327066 14 17974283228188548389
633830 44 17603867827449291674
7062679 117 18272090521413540766

> <PUBCHEM_SHAPE_MULTIPOLES>
354.45
15.99
1.72
0.89
12.33
0.54
0.04
-2.88
4.64
-1.63
0.15
-0.24
0.03
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.917

> <PUBCHEM_SHAPE_VOLUME>
206

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$