3003157
  -OEChem-06201303363D

 36 38  0     0  0  0  0  0  0999 V2000
   -3.0181    2.9622    1.4409 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -1.7432   -0.4304 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -1.9848    1.1244 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -1.9988   -0.9659 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.5327   -0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.5010   -2.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354   -1.7006    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    1.5287   -0.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442    0.4408    0.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -0.8484   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -1.8141   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -1.2938    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    0.4427   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.7538    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -0.1750    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -1.4454    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    0.6553    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -0.7111    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    0.1028   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203    1.5773    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    2.0467    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.9308   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.3778   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    2.8747   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    2.3167   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -1.2580   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -1.9835   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -2.7933   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -2.0063    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.5910    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    2.3854   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730    0.4965    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    2.5001    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    0.5194   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    3.9538    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    2.9617   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  1  0  0  0  0
 22 34  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3003157

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.38
10 0.12
11 0.18
12 -0.04
13 0.57
14 0.57
15 0.09
16 -0.15
17 0.05
18 -0.15
19 -0.14
2 -0.34
20 0.5
21 -0.15
22 -0.15
23 1.16
24 -0.15
25 -0.15
29 0.15
3 -0.34
30 0.15
31 0.37
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.34
5 -0.28
6 -0.57
7 -0.57
8 -0.49
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 10 anion
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 5 12 15 16 18 rings
6 17 19 21 22 24 25 rings
6 8 9 10 13 14 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
5

> <PUBCHEM_CONFORMER_ID>
002DD31500000001

> <PUBCHEM_MMFF94_ENERGY>
48.0237

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.788

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17241028960197290037
116883 192 18055921996319235580
12173636 292 18201997755018380495
12788726 201 17203066117698336729
13224815 77 17894905239443341821
13464514 151 18334860532838100960
13583140 156 18040707022632842691
14251751 93 18268995293476936185
14787075 74 17827919843469554379
15163728 17 16590586576667451404
15442244 35 18341051822373348624
16752209 62 15625962935658874235
17349148 13 18339631322323122248
17492 89 18342745100065806919
18186145 218 18114458981363546426
18981168 100 16950831544637044910
19930381 70 17622721342415167049
20645477 70 18341338863991808166
21864079 5 18343302552492302749
221357 26 18410011048146410797
23557571 272 17534633899441296018
23598288 3 17846497011406940917
460360 51 17677876964537704000
469060 322 16515969289099604795
474 4 17969785370245850980
5281201 14 18409731768256639206
543358 83 18411989027290099626
5895379 119 18272084938510178360
6287921 2 18043819898880191780
633830 44 18335420123441138609
7399639 24 17760651764710157962
81228 2 17097510939958334315
9709674 26 18336550520527250610
9981440 41 17907005528511946336

> <PUBCHEM_SHAPE_MULTIPOLES>
468.95
8.84
2.96
1.56
2.36
1.54
-0.44
0.74
-0.63
0.77
0.54
-1.36
-0.03
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1022.385

> <PUBCHEM_SHAPE_VOLUME>
259.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$