53384794
  -OEChem-04192418433D

 35 38  0     0  0  0  0  0  0999 V2000
   -2.5607   -0.3993   -1.3805 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.0571   -1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    0.9944    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -0.1657    0.9886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -4.3017   -0.4012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.1514   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    0.1139    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -1.7120    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.6859   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    2.1297   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.7521   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -0.8552    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.7667    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.6603    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846    1.1064   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.0418    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -0.9911   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -2.3716   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    2.2614   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    2.1748    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    3.3686   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    3.3280    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -3.4379   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    2.5495   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    0.9806   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    2.8017    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    2.6567   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.7116   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.8992    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -2.5123    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -3.7024    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    2.3004   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    2.1540    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005    4.2728   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487    4.1989    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  3  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384794

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.04
16 0.23
17 0.33
18 0.11
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.49
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.56
6 0.08
7 0.08
8 0.03
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 15 16 17 rings
6 15 16 19 20 21 22 rings
6 2 3 6 7 9 10 rings
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
032E965A00000001

> <PUBCHEM_MMFF94_ENERGY>
67.4208

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18268710691579189994
10670039 82 18049174559959290692
10871710 139 18044952400019795357
10937287 8 18267870492939406617
11477941 20 17624704844496948460
11582403 64 15795631723753163807
11640471 11 18337667520981995128
11725454 13 16373803299048632661
12107183 9 18191289504466037546
12156800 1 11367675407854184513
12173636 292 18340768152763087423
12788726 201 18337382863814943531
13134695 92 17321828551970772258
13583140 156 17241325746874978547
13965767 371 18043526123396843092
14739800 52 18126538319840020792
15961568 22 17333085829327336752
19311894 1 18267607791686798988
19319366 153 18051663609682150879
20510252 161 18266176330125586698
20567600 299 17257361951782965997
20600515 1 17410239590729098623
20715895 44 17758379787304386837
20739085 24 17544473059641716162
21475661 188 17174336785535698157
21860390 5 17260749543218709277
21864079 5 18338521841538096928
22749437 52 18338511924347957664
22907989 373 18340200916195005999
235170 7 15050862249142836849
23557571 272 18197780105629145718
23558518 356 18336821979756999171
350125 39 18267600026048551019
469060 322 18048332320423246411
474 4 17978506438942641905
5048184 11 18409453552954838916
7164475 11 18338233894367762550
7808743 9 18411706516899742840
9981440 41 18340192038334491026

> <PUBCHEM_SHAPE_MULTIPOLES>
455.48
7.95
4.68
1.45
4.52
2.63
0
-6.98
0.52
-4.61
0.04
0.38
-0.56
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.614

> <PUBCHEM_SHAPE_VOLUME>
246.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$