2806280
  -OEChem-09192602313D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.3965    2.9463    1.1725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.2733   -1.7598 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4724   -1.0668   -0.4195 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -2.4094   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    2.1649   -2.0626 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5469    2.9423   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    1.5082    0.9325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    0.3253    0.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653    2.0239   -0.9731 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7602    0.5345    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    0.7770   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -0.6972    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -0.2123   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -1.4440    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -1.6865    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -0.0322    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    1.4994    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -0.8330   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    0.4195    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -1.1820   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    0.0706    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -0.7303   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379   -3.6448    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.8997    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -0.0323   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    2.4539    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -2.6189    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.2919   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    0.9848    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856   -1.8058   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987    0.4091    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -4.2952    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -4.1521    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -3.5095    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2806280

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
20
57
12
15
48
26
45
59
31
32
37
40
58
10
50
38
36
29
44
41
8
49
18
13
5
55
6
21
51
22
35
39
27
30
34
9
25
46
53
3
28
33
43
56
17
24
42
4
23
11
19
2
47
7
54
16
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.38
10 0.12
11 0.13
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.12
17 0.5
18 0.19
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.19
23 0.28
24 0.15
25 0.15
26 0.37
27 0.15
28 0.37
29 0.15
3 -0.19
30 0.15
31 0.15
4 -0.36
5 -0.52
6 -0.52
7 -0.55
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 donor
6 10 11 12 13 14 15 rings
6 16 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002AD20800000001

> <PUBCHEM_MMFF94_ENERGY>
101.5541

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.792

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18269251531031416424
12107183 9 18052827948881413705
12236239 1 18342460339754911577
12553582 1 18202555194423226929
12633257 1 15482370019964573514
12788726 201 17774738518759742073
13009979 54 18127695937705277618
13533116 47 18339921614941459595
14576447 43 18337677417304303770
14863182 85 18342165722484308426
15342816 4 17988648552887483309
15537594 2 18200601431354763531
16752209 62 18129655288853773337
17349148 13 17131833218428296845
1813 80 18265057933932669070
18186145 218 17240484710521133601
19319366 153 18267867374813781270
19784866 135 18130500817278913443
20388580 30 18408886205165454850
20645477 70 18259983794595688043
22950370 63 18342178890832919363
235170 7 17023177245561470247
23598288 3 18128531570542526773
23598291 2 18191320294527510112
23622692 118 18340488855224266392
25147074 1 18270135525647603576
25222932 49 17841429533817970543
3004659 81 18411136930820474155
312423 11 18337965510118762041
34797466 226 16877949394978896287
46194498 28 17676204697176931046
465052 167 18272936059494842663
5104073 3 17489307534009884515
5281201 14 17822006501888331685
70251023 43 18335700498959034459
7164475 11 18410576145657898240
7471813 234 18411699855489771904
7970288 3 18341607084315068539
960060 61 18409447029183930605
9841814 1 17060055990469043120

> <PUBCHEM_SHAPE_MULTIPOLES>
430.08
11.59
3.23
1.39
8.89
0.55
0.36
-7.99
1.22
-4.18
-0.03
0.01
0.34
-2.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.083

> <PUBCHEM_SHAPE_VOLUME>
245.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$