71771
  -OEChem-04252412143D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.3570    1.3844   -2.3916 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    0.3061    2.7011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    0.1594    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.6106   -1.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    2.0411   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    1.5305    1.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.0707    0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -1.9041    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -1.3085    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.1058    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -3.2676    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -2.0764   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.9130    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -4.0356   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -3.4399   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -0.5079   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    1.5743   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    1.0967    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    2.4081   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    1.9305    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    2.5861   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.7812   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    1.4744    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.3140    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.7628    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.6097    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -3.7455    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.6401   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -5.0971   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -4.0381   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    2.9264   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184    2.0803    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    3.2353   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.0139   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    1.5270   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    2.5009   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 36  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71771

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.2
11 -0.15
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 0.66
17 0.18
18 0.18
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.34
23 0.66
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
36 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.6
8 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 5 6 23 anion
6 13 17 18 19 20 21 rings
6 8 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001185B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.0256

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18410578374793046813
10937287 8 18339922614956403658
11101153 10 17688311600885625300
11582403 64 16447804889515417999
12107183 9 18263348219638018794
12390115 104 18341906198547357672
13134695 92 17255114546079475247
13544653 18 8934990469649594666
13583140 156 16880177919647795738
13955234 65 17905335031157434763
14142880 1 18261106417706416415
14251764 38 18054499485987522320
14251764 75 18340776926970706681
15324884 4 17536621529471346819
15342168 16 18267581313023267693
17134986 127 18266742376618527358
18785283 64 18048875199889315978
19784866 34 18342172211552417913
204376 136 18339360768988932073
20600515 1 17327425512885472699
20645477 56 18341342179458465474
21756936 100 17346332470044146121
23227448 37 18340488970982895452
23419403 2 13896909429089815259
23557571 272 18058463169501565924
23559900 14 16809000996275373579
283562 15 18267015240407719203
3729539 64 17764056587350426206
469060 322 18041847341008473491
5252454 2 18408315584479811160
59755656 520 18130242501003291498
621550 34 18045227038126014765
6327066 14 18335134280583486756
633830 44 17629776577833629689
7399639 24 18189062988976883185
7808743 9 18409447016288713184
81228 2 18193846065788766675
9862522 239 18040988527626423284
9925002 15 17904504122484030327

> <PUBCHEM_SHAPE_MULTIPOLES>
448.61
10.12
4.28
1.74
15.56
4.52
-0.32
-13.34
-1.96
-1.11
1.07
-1.43
-0.81
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.235

> <PUBCHEM_SHAPE_VOLUME>
255.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$