61396275
  -OEChem-04262409433D

 31 33  0     0  0  0  0  0  0999 V2000
    2.4846   -1.0236    1.7796 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -1.2350    1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154    1.7663   -0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    2.4496    1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    0.0030   -0.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -0.9625    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -1.8082   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.0810    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    0.3868   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.1691    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    0.4549    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -1.5221   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -0.7365    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -0.3906   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -3.0234   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    0.2227    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    1.1865   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    1.0160   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.4928   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    1.6351    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    0.8196    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -2.1705   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.2055   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -2.7390   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -3.5931    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -3.6984   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119   -0.1461    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    1.5641   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    1.2628   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    2.1085   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455    2.5650   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61396275

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.15
11 0.09
12 -0.15
13 0.44
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.15
20 0.63
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.5
4 -0.57
5 -0.57
6 0.08
7 -0.14
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 1 5 8 9 13 rings
6 6 7 10 11 12 14 rings
6 8 9 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
03A8D53300000001

> <PUBCHEM_MMFF94_ENERGY>
55.0681

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18131349704532606425
10906281 52 17604439613216109460
11046707 91 9511462212594805129
11370993 144 15792287094816701145
11640471 11 18335139782341127475
12173636 292 18343011220755668975
12236239 1 18333724723850849707
12500047 106 18131347535922326846
12788726 201 18119237600738245139
13544653 18 13110969729635263386
13675066 3 14418126318934711218
14123260 362 18408044030407808865
14251764 38 17538271848959219405
14739800 52 18126824188441707184
15163728 17 18271260317378524045
15342168 16 17603592932230492725
15534591 1 18334017219819299587
16752209 62 18129368440567234407
17357779 13 15339124541522962560
17818456 19 18127402355184299578
1813 80 11455895814045920440
18186145 218 17240764025683052018
20645476 183 18411695517361994599
20871999 31 17989203780710823583
21756936 100 18114752632609328410
22620623 9 17274244163265049815
23366157 5 18051974710874075359
23402539 116 18273208703760083044
23402655 69 18261677069084604668
235170 7 16845578633953293380
23557571 272 17560509732984780920
23559900 14 17489587853566317882
23596394 208 15985106301759698860
2838139 119 17243553327837827461
298252 57 18413388718039746155
312425 83 18127435508226989172
3472631 163 18412545418312119285
38570 142 17605584161327704612
46194498 28 16772660199482889760
474 4 17967810535418733802
4921388 177 17632023060240692087
5104073 3 17168704267040026112
5161694 15 16845855702060942944
633830 44 17895199939315485886

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
10.41
2.32
1.48
3.7
0.37
-0.07
-6.88
1.48
-2.34
0.32
0.47
0.15
-2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.387

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$