25162540
  -OEChem-04252407483D

 43 44  0     1  0  0  0  0  0999 V2000
   -2.4095    2.8563    0.2607 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345   -1.9756    0.1816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.3774    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.9750   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    0.6267   -1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.6942   -0.3290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798   -0.7854   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   -0.8596    0.1687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5934    0.0202    0.1850 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0922   -0.0557    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    1.3098   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720    1.2206   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    2.0872   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.0986    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.4511    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -1.3176   -0.6072 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3579   -2.7925   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.0180   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.2818   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    1.5226    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7771    1.6780    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -0.5964    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592    0.6032    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -1.2082   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.2997    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -0.6718    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    0.2068    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    1.9499   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    1.0702   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065    0.9606   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    1.7884    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    2.4545    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    2.9671   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -1.8189    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -2.7010    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -2.7372    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.3352   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -1.1613   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -2.9863    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -3.1469   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -3.3980   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    2.6295    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601    0.7144    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25162540

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
15 0.57
16 0.34
18 0.63
19 0.4
2 -0.18
20 0.18
21 -0.15
22 0.49
23 -0.15
3 -0.57
37 0.37
4 -0.43
42 0.15
43 0.15
5 -0.57
6 -0.73
7 -0.62
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
6 7 19 20 21 22 23 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
017FF32C00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4981

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18408886239398690192
11724838 91 18334574698327101718
12107183 9 17687741645375573864
12166972 35 18113340825425735420
12236239 1 18409166601931261936
12516196 113 11025798708411413774
12596602 18 18113897152122276832
12788726 201 17632585924811817264
12916748 109 18413674608384878294
13073987 5 18410851032660412690
13167372 99 18341051826742305456
13533116 47 17822289042497239738
13782708 43 16226601850569391370
13785724 45 17763745391405904026
14251732 16 18336547204538042130
14341114 176 18261397723604577112
14341114 328 18343306937885877609
14933364 13 18343024389225339152
15927050 60 17406273708259357477
16760501 71 18336549438311770380
17349148 13 12901555615369337325
17844677 252 18338240358287696506
18222031 100 13118004383708243190
19377110 9 18410005550540968114
19489759 90 13984654854847819415
19784866 9 18270960129176888354
200 152 9871749105058889926
21315764 268 18408036321332519876
22224240 67 18334014999796019619
23272321 79 18411983576491408221
23559900 14 17982739567426517687
350125 39 18413107285954601305
3545911 37 18261109703931040324
3663271 9 18408886226218246666
392239 28 18340217344893267321
4073 2 17968664929648760386
4325135 7 18410012165064559661
474229 33 18411419531501018847
5104073 3 18335428919966944459
542803 24 18272649048083306180
54446538 1 18410291415190545876
59682541 35 18340211894785743995
960060 61 10375864191304431234
9996256 80 18341894112483207775

> <PUBCHEM_SHAPE_MULTIPOLES>
449.5
16.7
2.59
0.96
3.92
0.06
-0.11
1.29
3.37
-0.5
0.17
-0.04
0.02
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.67

> <PUBCHEM_SHAPE_VOLUME>
261.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$