45792058
  -OEChem-06192423233D

 26 27  0     0  0  0  0  0  0999 V2000
   -4.3381   -1.3091    0.6689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -0.1799    0.3877 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -1.6128   -1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.2005   -0.3363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    1.3642    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    2.6847    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    2.5081    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -0.0692   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.6178   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -0.3438   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -0.1852    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -1.4079    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    0.4027   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.4344    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    1.1066    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    3.2884    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    2.7640   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    2.5854   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    2.9926    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    0.7612   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -0.9500   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.1838    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    0.8048    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -2.1217    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    1.2608   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -2.1305    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45792058

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 -0.18
11 0.35
12 -0.15
13 -0.11
14 -0.11
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.08
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.51
5 0.05
6 -0.2
7 -0.2
8 0.48
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
5 2 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
02BABB3A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.0234

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336554892898591571
11086676 242 18342746220956747768
11132069 177 17917708011170903014
12251169 10 17917713525856202627
12382932 28 18343023276560024511
12553582 1 18412541050119233014
12824470 246 17531518785309640970
13296909 8 18266445521890963024
13380536 127 18339358561686978214
13538477 17 18191305962268908228
13705890 14 16660645197423942926
13764800 53 17487896709639753704
14178342 30 17973710390850328050
14252887 29 18201455691143136679
14787075 74 18044094777145604002
15375462 189 18335702796793196915
15490181 8 17405710276947546685
16945 1 18273210872349237644
18186145 218 11746940901552976543
200 152 18040714762174128426
20097449 115 18411419548591119785
20344682 10 18410847776896113922
20388701 513 18271252607933469357
20671657 53 16950278494841931246
20871998 184 18200311005091175789
20871998 22 18272103677109378111
21296965 67 18409166619169133849
22112679 90 17845086457798877733
231179 274 12607418671111259986
23388829 49 18409729590639836668
23402539 116 18343575248476862686
23419403 2 18190435303462670717
23500284 5 18188487965147830035
23598294 1 18340488842107126120
25610 137 18334859437262640288
26918003 58 17967246503160031554
2748010 2 17841446833961608117
5902787 121 18266743661029851051
81228 2 18269285555856448945
90316 7 18340489963109739401

> <PUBCHEM_SHAPE_MULTIPOLES>
282.98
6.46
2.35
1.02
0.79
1.77
0.1
-3.76
-1.73
0.94
-0.35
-0.06
-0.22
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.085

> <PUBCHEM_SHAPE_VOLUME>
171.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
