25323227
  -OEChem-06202408573D

 30 30  0     0  0  0  0  0  0999 V2000
    2.8220    2.3130   -1.1982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -1.3452    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    1.4159    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -0.7036   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -0.7317    0.7743 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -2.0937    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -2.0706    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -0.7337    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    0.6517    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   -1.5053   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    1.2656   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -0.8915   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    0.4940   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -0.1526   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.2634    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    2.8242    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -3.1272    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -1.6779   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -2.4561    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286   -2.6925    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -0.1965    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -2.5862   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    2.3350   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -1.4923   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    0.9708   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    1.6079    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    1.3332   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    3.2741    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    3.0777    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    3.2522    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25323227

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.57
15 0.35
16 0.28
2 -0.36
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.36
4 -0.57
5 -0.73
6 0.28
7 0.3
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
018266DB00000001

> <PUBCHEM_MMFF94_ENERGY>
45.8588

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411699902449315468
11370993 70 18045495584887616092
12633257 1 11819836405392992764
14250199 8 18337677408128813270
14790565 3 18127128564332005081
15775835 57 18040437668174699638
18186145 218 18335420157779778158
192875 21 18262224522368702250
19765921 60 17967803925844061947
20449540 30 18408606980783138771
22749437 52 18261114131610150292
23402539 116 18271231807823553702
23557571 272 17774707706337117834
23559900 14 18343576348626559968
2748010 2 16681749498590643931
4028521 119 18410858797729240150
474 4 18113616776657115471
5262128 65 18059032626114390524
526903 126 18338800125406886928
537710 114 18411974746281266769
6992083 37 17187559447550852851
7832392 63 17908430147482833810
9981440 41 18116707616145103026

> <PUBCHEM_SHAPE_MULTIPOLES>
308.55
6.72
2.82
1.18
1.65
0.87
-0.1
0.97
-2.74
0.79
0.49
0.13
0.31
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.531

> <PUBCHEM_SHAPE_VOLUME>
183.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
