53377405
  -OEChem-05052400273D

 44 46  0     0  0  0  0  0  0999 V2000
   -2.0961   -1.9024   -0.4087 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -3.0366    0.9587 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540    0.2157   -0.2312 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0001   -1.1318   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    2.5378    1.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    2.4474    0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.1169   -0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -0.4836    0.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.1045    0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    0.2771   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    0.9679    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    0.1563    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -1.1705   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.8947   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713    0.5057   -1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2885    0.8422    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891    0.5763    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -0.4461    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    1.8984    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -1.4838    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    0.1148   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.1410   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    1.0118   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -0.7043    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834    1.0369   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528   -0.6792    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152    0.1914   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    1.0532    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653    1.9800   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0394   -2.0623   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -2.8674   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2166    1.5653   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583    0.1783   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8957   -0.0653   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3143    0.6468    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3754    1.9220    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1762    0.3559   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    0.4473    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    3.4354    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -1.8689    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.6753   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894   -1.3695    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    1.7139   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235   -1.3307    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377405

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
18
20
11
8
6
10
13
3
16
14
2
19
15
4
7
21
5
17
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.28
11 0.18
12 -0.18
13 -0.14
14 0.46
17 -0.09
18 0.1
19 0.81
2 -0.38
20 0.5
21 0.54
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.19
3 -0.19
38 0.37
39 0.5
4 -0.56
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.65
6 -0.57
7 -0.57
8 -0.49
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 10 15 16 hydrophobe
3 5 6 19 anion
5 1 12 13 17 18 rings
6 22 23 24 25 26 27 rings
6 4 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11

> <PUBCHEM_CONFORMER_ID>
032E797D00000001

> <PUBCHEM_MMFF94_ENERGY>
89.6036

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.048

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603588521800434411
10411042 1 17981885560936577319
10670039 82 18272368646437262008
10730089 173 18342176673991620807
10906281 52 18341344310020817555
11135926 11 18408599237084140111
11315181 36 18411421734449794745
11524674 6 16056879152050273927
11578080 2 17460579339405969941
12107698 1 17632576054723899432
12166972 35 18113619027484268892
12236239 1 18259983786032250502
12788726 201 17988077778199650057
12838862 33 18337655469240738345
13533116 47 18114174204021443322
13540713 5 18054505799409267979
13631057 29 18337951307490615267
13782708 43 16200145542729691407
13911987 19 18340473492722283119
13914758 101 17095517362321314884
14068700 675 18341894129589821613
14251764 18 18260546736892890146
14251764 46 14923943453517078507
14294032 229 18268998583106017073
15131766 46 16155982645716181404
15183329 4 18342741818662683420
15419008 47 17132111338814341952
1577012 14 18339082588579399632
18681886 176 18338228370833487642
21267235 1 18341615970933940267
23198884 109 16153706518569790525
23402539 116 18342453772365099558
23559900 14 18199742712462838681
3004659 81 18335136527210013328
335352 9 18343014494475355189
34797466 226 17131837590773874512
350125 39 18409727361462067616
4073 2 17458632284849926682
4325135 7 18411983550758534372
437815 12 16559030506328409921
5486654 2 18412262843929139107
59755656 215 18272934903858529054
59755656 520 17603581967090101490
6138700 20 18410575097547987297

> <PUBCHEM_SHAPE_MULTIPOLES>
522.63
21.04
2.31
1.03
19.84
0.64
0.14
-4.19
3.98
-1.28
-0.61
-0.48
-0.23
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1101.561

> <PUBCHEM_SHAPE_VOLUME>
298

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$