42605344
  -OEChem-04252422413D

 34 34  0     0  0  0  0  0  0999 V2000
   -5.0105   -1.3712    0.3101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -0.1557   -0.7069 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    3.7634   -0.0067 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.0331    0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -0.4333   -0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -1.4500   -0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    0.1232   -2.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    0.9916    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    1.7642    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.7043    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -2.6138   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    1.0196   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    0.2326    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -0.9293    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -3.6829   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    0.2889   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -0.4982    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -0.4700    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    3.0921    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    0.1425    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -1.5975    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -2.3727   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -2.9594   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    1.6009   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    0.2004    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195   -1.7670    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -0.0476    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -1.1414    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -3.3346    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -4.5982   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -3.9162    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    0.3190   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -1.0855    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    3.7634   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42605344

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.28
11 0.28
12 -0.15
13 -0.15
16 -0.15
17 -0.15
18 0.18
2 1.51
24 0.15
25 0.15
3 -0.15
32 0.15
33 0.15
34 0.15
4 -0.35
5 -0.55
6 -0.55
7 -0.7
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 acceptor
6 8 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
028A1B2000000001

> <PUBCHEM_MMFF94_ENERGY>
33.743

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18265061236219362689
12507560 14 18340486759016442969
12553582 1 18267044807067164081
12930653 34 18053374397670313776
13140716 1 18197779006249263475
14178342 30 18200324208079139289
14863182 85 18340502087644582982
15207287 21 18187367627424258291
16945 1 18340506520593358449
20028762 73 17987513878574088775
20344682 10 18341046316156677502
20600515 1 18272941526560786944
20645477 70 18265330793515797635
21061003 4 18342177747807525313
23402539 116 18340196410573904138
23419403 2 17896857997885558588
23557571 272 18266181621382253473
23559900 14 17821720637930161696
23728640 28 16680075406555111219
24859131 72 18118394056402346610
2748010 2 17760109675481360803
3286 77 18261110820269213373
4340502 62 17769104780440447299
568465 68 18410579482751924515
59554788 191 18260542290900599948
81228 2 17977680705304636912

> <PUBCHEM_SHAPE_MULTIPOLES>
365.98
7.21
3.44
1.31
0.33
0.49
-0.17
-3.56
2.38
0.94
-0.41
0.27
-0.16
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.162

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$