2822825
  -OEChem-09192607283D

 45 46  0     0  0  0  0  0  0999 V2000
   -4.0460    1.3567    0.6838 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -2.7835   -0.2241 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -0.8743    0.1704 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    0.6123   -1.6402 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872   -0.3251   -0.8875 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    1.5326    0.0253 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007    1.3682    1.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    1.9270    0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -2.0358   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393   -0.4092    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.2995    0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    0.1321    0.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364    1.9955   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.3401    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    1.7532   -1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348    3.4743   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -0.9329    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   -1.2067    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -2.2748   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -0.8591    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -0.0059    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695   -1.3362   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.1018    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.2459    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    0.9657    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.3819    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.2761    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836    0.3679   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    1.4979   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    2.1776   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    2.2169   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.6877   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100    3.8729   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134    4.0602   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186    3.6390    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -3.0173   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    0.6898    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    1.0675    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397   -0.8256   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970   -2.4171   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1076   -1.0382   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    2.0731    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -2.1482   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    1.8337    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   -2.3512   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  9 20  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 37  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2822825

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
11
26
36
19
31
9
15
3
29
24
23
14
32
20
16
38
28
13
37
6
35
34
8
18
4
22
30
5
33
12
21
25
2
17
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.26
10 -0.36
11 -0.49
12 -0.55
13 0.11
14 -0.06
17 0.06
18 0.1
19 -0.11
2 -0.08
20 0.69
21 0.12
22 0.23
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 1.3
3 -0.29
36 0.15
37 0.37
38 0.37
4 -0.34
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.34
6 -0.34
7 -0.65
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 11 donor
1 12 donor
1 22 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 13 15 16 hydrophobe
5 2 14 17 18 19 rings
6 21 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
002B12A900000001

> <PUBCHEM_MMFF94_ENERGY>
71.6994

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.811

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186807946225571601
10076449 9 18410289251534551919
100830 39 18410573976588143801
10411042 1 18049723220867864539
10554248 39 18264477417795161358
10638233 991 17677059044178063260
10669705 176 18409448064123466574
10670039 82 18409445882179840129
11007060 377 18260552259265967011
11315181 36 17312824892375198787
11524674 6 16056603196328480879
12082328 90 17131838650659865480
12107183 9 17903346014111260851
12236239 1 18113335297971091242
12403259 415 18272642472008458496
13668630 136 16415483778454025318
14118638 360 18335416850935028819
14251764 18 18408885139829098730
14933364 13 18342460361298358882
15183329 4 18413389839200101722
15461852 350 18271804644638788095
1577012 14 18335700503232876616
17844677 252 18411421755945658920
20281389 69 18333447647342624000
21236236 1 18341890784569115315
21267235 1 18341617066045177427
21709351 56 18343016726961400772
21792961 116 18131637764380009914
23081809 10 18040430002122475538
23522609 53 18188795884971833740
23559900 14 18131064948533223952
335352 9 18341608244751914023
3545911 37 18342738528659862107
4015057 19 14045445800191124642
4073 2 18187369874082856306
4214541 1 18413387644292406915
445580 37 18408044013222554646
504579 68 18410852195979702998
59755656 215 18343302573988589070
6327066 14 18117270360193762525
6328613 192 18334017198840471516

> <PUBCHEM_SHAPE_MULTIPOLES>
532.51
22.33
2.77
1.17
34.87
0.92
-0.29
3.32
-5.61
-5.59
-0.39
-0.89
0.47
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1084.491

> <PUBCHEM_SHAPE_VOLUME>
312.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$