67711108
  -OEChem-04252401533D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.6921   -1.2897    1.6793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -3.4331    0.7007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295    0.1445    1.0065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.7808   -0.9107 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4828    0.8389   -1.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.4504    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    2.0840   -0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    0.6885   -2.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -0.1762   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -0.2574   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.9757    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051    2.2413    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -0.6161    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    0.3636   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -2.1132    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    3.5193    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.5164    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    0.4631   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.0231    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -1.3188   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -0.1782    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -1.3247   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    1.3880    1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    2.2912    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    0.7127   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -2.5230    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -1.7755    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    3.4893    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    4.3822    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    3.6723    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -0.8586    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    0.8856   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -1.3606   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -2.1877   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  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
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67711108

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.05
11 0.28
12 0.28
13 0.18
14 -0.15
15 0.29
17 -0.15
18 -0.15
19 0.18
2 -0.29
20 -0.3
25 0.15
3 -0.18
31 0.15
32 0.15
33 0.15
34 0.15
4 1.51
5 -0.35
6 -0.55
7 -0.55
8 -0.7
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0409308400000001

> <PUBCHEM_MMFF94_ENERGY>
36.3849

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18057878233384573744
11640471 11 17487888123957885088
13134695 92 18268697347247501236
13135754 10 17407115457752073854
13533116 47 18335144185410781635
13583140 156 18340199808251861327
14178342 30 17901098943140658498
14866123 147 16749015901996946690
15848702 151 18188491242624985011
17804303 29 17096090182188736207
17876694 64 17489025942229858184
17980427 23 16342834634560243064
18186145 218 17846502564646602669
19078846 21 18200603483821935232
192875 21 17489316273487343273
20645477 70 17603872190914862439
23559900 14 17748547047625607415
3286 77 18408884018879317073
345986 75 18049433756402073402
394222 165 17630029706131896520
474 4 17274552013261332909
495365 180 18337104665443936530
81228 2 17112138439090954822
9709674 26 17168439236923294739

> <PUBCHEM_SHAPE_MULTIPOLES>
397.57
8.74
2.94
2
9.22
0.96
0.36
-0.95
-2.52
-5.25
-2.03
-0.41
0.3
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.57

> <PUBCHEM_SHAPE_VOLUME>
246.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$