456201
  -OEChem-05042417523D

 64 68  0     1  0  0  0  0  0999 V2000
   -2.8686   -1.9996   -1.2348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917   -3.9187   -1.0106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    0.1125    0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    1.3697    1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -0.7938    1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350    0.8158   -1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -0.5179    0.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230   -0.3496   -0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    2.6276   -1.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    4.6461   -0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    0.5950   -0.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5130    0.3041    1.6812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3213    1.5464    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    1.5121   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722   -0.5619   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    0.4396    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -1.7295   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    0.7774    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -1.5201    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608    0.6772   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -0.5879    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278   -1.7627   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -0.3994    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.7263    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766   -0.1692   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -1.6223    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.3772    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    2.6426   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    3.8517   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -1.6914    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    0.3082    1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302   -2.8012   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -1.4380   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772   -2.6388   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    3.8986   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049   -1.2735   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474   -0.5714    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    1.6249    2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    2.4656    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    1.9506   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    0.9799   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    0.6726    3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    1.2538    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -2.5762    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.9893   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    1.5383   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    1.1037    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513   -1.3577    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7323   -2.4185   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    1.6472   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940    0.4041   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965    0.5290    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -2.3806   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    1.1835    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    1.7914   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543    4.1067   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.4968    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.0608    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -3.7385   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2690   -1.2965    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    4.3018   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0420   -0.9498   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8549   -1.5046    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407   -2.1650   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 34  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 29  2  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  2  0  0  0  0
 23 52  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 36  1  0  0  0  0
 26 30  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  2  0  0  0  0
 27 54  1  0  0  0  0
 28 35  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
456201

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
83
68
67
49
166
47
204
186
107
45
100
103
180
109
26
56
143
51
84
66
217
152
57
219
137
208
89
178
48
115
43
158
193
203
69
184
31
79
149
142
73
117
201
38
215
144
126
206
153
136
130
41
53
189
55
211
78
169
29
110
97
70
154
120
140
112
63
207
72
175
34
19
23
20
145
163
74
188
98
65
42
171
95
198
187
80
183
77
123
191
17
32
131
168
125
177
88
161
54
199
76
114
8
94
82
190
129
197
181
157
36
121
50
128
213
192
170
202
81
148
174
4
90
146
122
173
164
58
40
159
102
118
11
96
182
116
132
108
147
105
205
3
210
127
59
216
104
212
139
33
86
13
155
28
167
196
165
91
185
99
156
162
113
106
101
61
21
30
124
46
44
71
195
60
52
209
64
111
24
135
141
15
75
150
160
12
7
22
179
10
134
92
172
176
214
194
5
87
119
93
200
39
9
151
25
2
133
62
14
35
6
27
18
37
85
138
218

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.18
10 -0.57
11 0.7
12 0.28
13 0.28
14 0.26
15 -0.14
16 0.28
17 0.37
18 0.37
19 0.3
2 -0.18
20 0.3
21 0.1
22 0.18
23 -0.15
24 0.08
25 0.57
26 -0.15
27 -0.15
28 -0.3
29 0.04
3 -0.56
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.18
35 0.08
36 0.06
4 -0.56
5 -0.36
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
7 -0.84
8 -0.66
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 9 10 29 cation
5 3 4 11 12 13 rings
5 9 10 28 29 35 rings
6 15 22 23 32 33 34 rings
6 21 24 26 27 30 31 rings
6 7 8 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006F60900000001

> <PUBCHEM_MMFF94_ENERGY>
112.3244

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.868

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11891328760260293650
10670039 82 18113617859474619024
11477941 20 18333728009501331813
11497681 19 18343301478603039102
11621639 254 18261681466815046796
11756154 67 18339922723143541367
12082328 90 17489593321001403600
13673619 4 17917706950752000195
13690498 29 18343013398272185943
13757389 114 18339914902483069765
14068700 675 18335140916229026365
14856354 85 18408884074567004887
15183329 4 18334013891942364186
15198563 99 18336812144803605373
15392192 29 18339085990895728851
15461852 350 18411142424991137230
15876981 60 18260833683320579917
17686467 74 18337391642648436320
1813 80 18191001574379911643
18603816 31 12679173916800081468
19611394 137 17898015870246923179
20721686 124 9812746043023256233
21057603 43 18056758952544138633
21344244 246 18046344412586221109
255183 451 18120924269640741807
2838139 119 18113626677527611884
3388396 114 17095512968321883577
3525247 94 18339638934013180722
3552219 110 18202010971002094057
4197921 191 18186232923240796410
4353968 344 18335135342120533334
44280117 145 18342740714798235008
497634 4 18130790032145640921
531348 171 18192989314180857907
54039377 194 17203331138850585822
58260988 114 14835540575793039517
6057620 51 18259982695337936906
6058803 2 17390205058667496889
636775 8 17917998307989912518
999808 66 15698285507935886402

> <PUBCHEM_SHAPE_MULTIPOLES>
701.2
26.84
4.19
1.64
57.84
3.56
0.65
-18.98
-11.45
-9.54
-2.14
-0.37
0.47
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1497.993

> <PUBCHEM_SHAPE_VOLUME>
390.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$