156960867
  -OEChem-12282204013D

 33 33  0     0  0  0  0  0  0999 V2000
   -4.5155    1.1274    0.1286 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -0.3959   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -1.9759    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457    1.5669    0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591   -0.2623   -0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145    0.9014    0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    1.8554    0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532    1.6629   -1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -0.0495   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -1.1195   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.2309   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -0.9295   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    0.8126    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -1.5456    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.1363   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.3685    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    0.0410   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -0.5752   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    0.6214    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.0972    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    0.9492   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -1.0972   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -2.1191   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -0.1581   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -1.2371    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.7396    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    1.8168    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -2.1621    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    0.3480   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    0.6510   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -2.4823    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    1.4489    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084    1.7245    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  2  0  0  0  0
  6 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156960867

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
62
66
61
57
118
55
13
5
87
26
82
97
2
100
17
64
102
49
34
10
51
84
72
8
68
56
104
80
94
63
40
23
19
58
14
73
11
111
95
27
79
81
86
101
43
21
41
69
113
96
90
70
46
6
108
106
3
35
77
25
50
37
12
42
107
71
4
65
22
33
48
117
29
76
38
7
119
39
75
36
28
44
60
98
114
45
18
30
103
78
74
31
9
32
52
59
112
47
24
83
92
54
116
15
110
109
99
67
16
88
105
115
20
91
89
53
93

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.67
10 0.14
12 -0.14
13 0.06
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
19 0.66
2 -0.27
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.5
33 0.5
4 -0.65
5 -0.57
6 -0.68
7 -0.65
8 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 4 5 19 anion
4 1 6 7 8 anion
4 9 10 11 13 hydrophobe
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
095B086300000001

> <PUBCHEM_MMFF94_ENERGY>
33.876

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.863

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17530688718850934988
10014705 185 17632294618575525854
106641 1 17603594045128286273
11036077 4 16588026848535422659
11089746 13 17489863843769447736
11315181 36 17895473743037468166
12596602 18 17313101921480906240
12616971 3 15936693744153599182
12633257 1 17676210195114780308
12760667 363 11169916087136803189
13288520 33 8574711304237714343
13540713 5 16952841581269594743
13668630 136 10953731189294979928
13740256 8 11169917186479580590
14178342 30 17749121018740157299
1420 363 13045942396187530336
14350574 20 8718824288831973150
15183329 4 15841561765004217148
15537594 2 15936403455908927746
15716309 27 13479133497261763808
17093844 174 18340199782819433938
17780758 139 14273459167337195437
17870717 6 11600008760270205421
19489759 90 18408603690500839779
19784866 170 18333732403532040910
19784866 240 10809345520567302718
200 152 10665223752954932078
20281389 69 18408038498991253832
20645477 56 17894907412770659998
20767249 213 18131632278946844781
20871999 31 12751244683460812747
21150785 3 16487248880929175821
21304303 64 17346328081157548321
21307412 95 10015570689561561169
21623969 137 13262392255236990472
21637258 2 12468643845613713481
220451 1 16877660176392610714
22224240 67 18040718061125671771
23198884 109 16845854572643040013
23559900 14 18117016415588336342
23590187 135 8214144058152563970
2838139 119 17846777382012840025
2916195 48 18410012096587857853
3014965 18 17774728559347650742
441001 317 18272653441302152097
5104073 3 18186805738101068555
559249 180 11891327647879211357
56616090 284 12823286918779690295
57483677 66 8214147352535099644
59755656 520 18410852161889295054
7226269 152 18408039589422680881
999808 66 9655286081893392957

> <PUBCHEM_SHAPE_MULTIPOLES>
353.78
15.6
1.69
1.24
22.06
0.13
-0.05
9.68
3.28
-1.26
0.51
-0.93
-0.11
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.317

> <PUBCHEM_SHAPE_VOLUME>
207.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$