69233354
  -OEChem-04262402103D

 36 36  0     1  0  0  0  0  0999 V2000
   -1.9751   -0.5611    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347   -0.9255   -0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    2.6906   -0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    1.9980    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    0.3782   -0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7156   -0.0657   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    1.1800    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -1.1221    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -1.2040    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    1.8367   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -0.3549   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.4680    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   -0.1247   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -2.5125   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -2.5943    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    1.7515    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -3.2485    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    3.3462    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    0.4400   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   -1.0667   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038    0.6072   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    1.4341    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.5700   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    1.5963   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    1.4336    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    0.6111    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -0.4808   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -0.8108    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    0.8619    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -3.0458   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -3.1724    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -4.3310   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    3.6167    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    3.7835   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0831    3.7951   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    3.5844   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69233354

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
33
24
25
75
72
78
34
40
65
37
67
22
69
16
58
26
39
73
17
29
62
38
4
7
35
53
76
28
82
11
43
30
52
61
19
56
13
70
51
71
57
10
2
63
27
74
49
20
6
3
41
59
42
77
36
80
18
5
60
14
66
15
32
21
79
46
54
44
23
81
12
47
55
48
31
64
68
8
9
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
11 0.42
12 -0.15
14 -0.15
15 -0.15
16 0.66
17 -0.15
2 -0.57
26 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
36 0.5
4 -0.57
5 0.34
7 0.06
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 16 anion
6 8 9 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
04206ACA00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5425

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337391668138528636
10608611 8 18191024491565968407
11370993 70 18409160047874880996
12173636 292 18337673143395054806
12403260 363 18339068320423839482
13583140 156 17458060482477986176
14123250 116 18059588974286755849
14250199 8 18196086651669091319
14466204 15 18264479582500480098
14508225 48 16974763820203360398
14787075 74 18339917242654254839
14790565 3 18341901783849069961
1741750 31 18339081622285416010
17834072 32 18193276514786823644
18186145 218 18127415553138803662
19930381 70 18409164390044833533
20510252 161 18195251237380113778
20645477 56 18263929998100057758
20671657 1 18336547110402533694
21524375 3 18334014964972291242
22749437 52 18409447011888419636
22959321 54 18410009957171892001
23227448 37 18122907804731281108
23557571 272 17980773941109262774
23559900 14 18193548978758675507
238 59 17757233073500010668
3071541 12 18267308629818484962
474 4 18338235955635053345
58051976 378 18341607088509334991
5939293 188 17976814290394663098
6333272 397 18409445894943370794
633830 44 18272092669118735159
7808743 9 18048596212342176504
7832392 63 17691968163735611267
84936 182 18271239426715774496
9981440 41 18336538412866562434

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
8.27
3.82
0.81
0.77
0.01
-0.04
-6.63
1.08
2.03
-0.11
-0.49
-0.22
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.736

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$