4039
  -OEChem-04262405003D

 33 33  0     0  0  0  0  0  0999 V2000
   -6.7733    1.0952    0.1325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    0.2444   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -0.8576   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.8737   -0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    0.3033   -0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770    0.8267   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.3079   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -0.6033    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.3990   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    0.0809   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.6575   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -0.4087   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.9642    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -1.3098   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    1.4279    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -0.8460   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    0.5229    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    1.4809   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    1.4458    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -0.9747    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -0.8893   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -1.5619    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -0.1663    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -0.8619    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306    1.0129   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    1.9941    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446    2.0660   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307    0.7510   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    0.6295    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    1.7176    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -2.3781   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    2.4972    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -1.5629   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4039

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.34
11 0.66
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
2 -0.43
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.81
6 0.27
7 0.28
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 cation
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00000FC700000001

> <PUBCHEM_MMFF94_ENERGY>
40.5427

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187089455303499025
10354089 29 17676207974933309444
10411042 1 17907296908343078503
106641 1 18410868659955340681
10968037 39 18343019995916881141
11315181 36 18040717013232720639
12091667 2 18342458174822615759
12107183 9 17613709319874833664
12236239 1 18259702311308611010
12596602 18 17603586348204156752
12616971 3 16226335901234635167
12714333 28 17418093213206799906
13167372 99 18335701620473415092
13533116 47 14620527688410202678
13685833 64 8646766703120170661
1420 363 13262396657198400280
14251764 18 18261110794003485293
14350574 20 10663813079457263415
14729087 3 18343016687927296241
14933364 13 18410858772138966132
15048467 5 18411138030416699365
15501527 16 18412547600413441913
17834076 25 18410573985162007145
18335252 98 18411423917438198531
20281389 69 18259702289902710140
20621476 66 18409451418640409692
20645477 56 18412825777097842823
20767249 213 18410856559808783029
21150785 3 15339112446953260661
220451 1 17167580501489108746
22224240 67 16153708743003855417
23402539 116 18409725188155816599
23536379 177 18335137588145550258
23559900 14 18272363205051379593
2916195 48 18201432623485420976
300161 21 18334010571573759623
351380 3 9079115544576739508
3545911 37 18412827971541359445
4073 2 18114187466627537994
42788 4 18410575097933083198
441001 317 18201722834093373785
465052 167 11386363738889304656
5104073 3 18190188893099585595
542803 24 18407758144789737986
59682541 35 18261964037408773097
59755656 520 17967810569779011354
67856867 119 18189339128860875381

> <PUBCHEM_SHAPE_MULTIPOLES>
329.13
18.85
1.46
0.66
14.29
0.07
-0.06
-6.73
-1.38
-0.42
0.03
0.29
0.01
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.125

> <PUBCHEM_SHAPE_VOLUME>
197.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$