54509593
  -OEChem-04192423223D

 44 44  0     0  0  0  0  0  0999 V2000
   -1.2994    0.0821    0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5184   -0.6404    0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226    1.4887   -0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705    0.2810    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773   -0.5225   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    0.3771   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.5964    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095    1.1982    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -1.3941   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1862    1.3248    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -1.5278   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -1.0708   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -1.2123    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.1831    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    1.3628   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.8937    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    0.3890    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483    1.4658   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.7906    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937    0.4960   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    1.2921    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -0.1801    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -1.5393   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -0.0703   -1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -0.6305   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    0.8386   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    0.4209    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -1.0524    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9071    0.7271    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    2.2005    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.9236   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852   -2.4030   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265    1.8234   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429    0.3407   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8465    1.9142    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -2.0360    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -0.5701   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.8232   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789   -1.7171    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    2.2044   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -1.8189    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    2.3934   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -1.6505    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -0.5579    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  3  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54509593

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
24
17
11
33
31
8
22
26
21
3
36
32
29
9
1
39
14
38
12
18
27
28
19
16
40
34
6
23
10
20
4
15
30
5
25
37
13
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
11 -0.29
12 -0.29
13 0.42
14 0.08
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.65
20 0.63
3 -0.57
36 0.15
37 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 20 anion
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033FC01900000002

> <PUBCHEM_MMFF94_ENERGY>
36.0908

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335137601204772194
10299344 5 12463573971875921246
10429389 143 18041271081173013341
106641 1 17967816067595054130
10968037 39 18412545389038177399
11315181 36 18131072619887769427
11638347 137 16588301666929827370
12498461 61 12468644949500288097
12643181 29 9511456723711613988
13668630 136 9799693697486311190
13673619 4 9007057963904144582
14123256 10 17489588957182768600
14251764 18 17603587430609579494
14251764 46 18410573985162000658
14344974 52 16845282900412536594
14428016 248 17560808727407535113
14428016 86 18272653438062232494
14729087 3 18334857203547233134
155225 1 18342175566375589064
15690457 1 12251902612083864024
1754911 235 17418091018600240340
1818759 1 10809340023826809120
20281389 69 18408602557547059590
20735858 18 15357695289006441858
21150785 3 15985105215312295054
21365058 27 16200433567937444559
22224240 67 17167861972244705258
23035841 295 11671777157159696079
23559900 14 18409445891476507249
246663 6 9367347042162957564
4325135 7 18272931626697937071
5470011 282 12679459812268908016
559249 180 12180139687199370009
5758199 1 17821446864088152514
59682541 35 18334860545089902930
636775 72 18337954485560900161
636775 8 14692279686872152461
9953998 17 17676488367124691426

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
30.8
1.58
0.75
49.16
0.09
0
16.36
2.17
0.09
-0.13
0.17
-0.03
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.515

> <PUBCHEM_SHAPE_VOLUME>
234.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$