45269050
  -OEChem-04262408343D

 34 35  0     1  0  0  0  0  0999 V2000
    0.9073   -1.0969    2.1371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.8063   -2.6820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -1.7875    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.0562   -0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -2.6203    0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -0.7705   -0.9439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8208    0.4839   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    0.8567   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600   -0.4842   -2.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    1.2867    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    2.0323    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -1.7658   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -0.1640   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    2.4624    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    2.8352    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.6944    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    0.1480   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -0.9129    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.0704   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.6008    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231   -1.3016   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -0.0204   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.1836   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -1.4162   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    1.0169    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.1847   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    2.3460    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801    3.0875    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    3.7512    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -3.3243    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -2.5780    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224   -1.3255    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    0.1672   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -0.7708    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45269050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
55
95
28
39
76
26
101
66
56
94
73
98
40
100
97
72
105
65
32
79
71
80
104
17
18
68
8
50
93
37
42
96
24
59
89
99
70
20
34
13
90
82
38
51
57
102
81
78
58
87
41
10
30
60
61
69
48
44
75
103
45
62
77
29
23
63
85
86
19
43
9
36
31
4
83
54
67
84
53
35
52
49
91
74
25
47
46
14
64
22
6
92
3
11
1
33
27
88
5
7
12
15
21
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 0.57
13 0.1
14 -0.15
15 -0.15
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.37
32 0.15
33 0.15
34 0.15
4 -0.6
5 -0.8
6 0.2
7 -0.14
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 9 hydrophobe
6 13 16 17 18 19 20 rings
6 7 8 10 11 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
02B2C03A00000002

> <PUBCHEM_MMFF94_ENERGY>
74.7012

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 16675285461168434339
11578080 2 18042659815403175508
121448 382 17749667493208853266
12236239 1 18187368684001770620
12363563 72 18129932507243366279
12553582 1 18200877399872502583
12596599 1 18113620036991461190
12707595 3 18269264832660260495
12714826 92 17632589240024960870
12788726 201 18338816584053543313
12824470 246 18113897199620195659
13103583 49 18049758327624185219
13140716 1 18201719574287374153
13538477 17 18337111159513934016
13583140 156 17272824573642388018
14115302 16 18187635908271543159
14289901 80 17775275067691164438
14787075 74 17831013899038686972
15279307 12 18188777119494385034
15375462 189 18259992595263174683
16752209 62 18338781356837503743
16945 1 18199478683389842537
17357779 13 17130397212733949709
1813 80 17774446108663919935
18186145 218 17531253846479161518
19049666 15 16557072142975386580
200 152 17385722486936126100
20600515 1 18130504253315968889
20645476 183 18188780418488424753
21639500 275 16878239627151512404
22112679 90 18336274457093437916
232386 152 18412822490735945404
23402539 116 18410291381320989158
23557571 272 17917720071761070436
23559900 14 17916311524546325844
23598291 2 17968388861639736172
238 59 16153709877096702294
4340502 62 17242475844991934161
6049 1 16845303704617251836
7615 1 18187372012701898988
77492 1 18187651258611441412
81228 2 18130508526888056313
84936 182 12182048430478737015

> <PUBCHEM_SHAPE_MULTIPOLES>
399.5
7.48
2.46
2
3.89
0.64
-0.86
-2.3
-0.94
-3.08
1.08
0.96
0.02
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.515

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$