59459452
  -OEChem-04232422053D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.5672   -0.6660    0.6518 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -1.1187   -0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    0.3200    0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    1.3830   -0.5426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -0.4148   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.2071   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -1.7649   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    0.5491   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.6686    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.6252    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    0.5578    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.6211   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.3148   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -0.3155   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142   -2.1452   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -1.6583   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -2.5329   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    0.1412   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154    1.5169   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    0.7370   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -1.0124    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.4322    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    0.2481    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    0.1934    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    1.5757    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    2.5502   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    0.0650   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -1.3496   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -1.1184   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59459452

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
17
23
7
6
25
16
14
29
3
24
11
15
22
26
2
18
9
19
27
20
28
21
10
8
13
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 -0.14
11 0.18
12 0.08
13 0.06
14 0.66
2 -0.65
26 0.15
29 0.5
3 -0.57
4 -0.57
5 0.18
6 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 14 anion
4 5 7 8 9 hydrophobe
5 1 4 6 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
038B477C00000001

> <PUBCHEM_MMFF94_ENERGY>
20.1164

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18410014325274912401
11046707 91 18341328972207189831
11132069 177 18341891909064706190
11401426 45 18335132103066215537
11543360 7 14418137356547020282
12032990 46 18261397779586851649
12251169 10 12175615187669981104
13760787 19 16225760818351614825
14252887 29 17988649584122362558
14911166 2 18040146327879591101
14993402 34 16660364783504380702
17834074 16 18343864407324015662
18186145 218 16370721577813417405
19141452 34 18202003248440028599
200 152 17632852027762561853
20279233 1 18273496767005428063
20281407 28 18413106164735755608
20281475 54 18272938253653048532
20325693 3 16805323297489513419
20374829 77 18409443678835126614
20432913 95 17989489619305910570
20645476 183 16153708751725840755
20645477 70 18341607144158715398
20871999 31 17894629227575543125
21119208 17 16443063898160269598
22485316 2 18342735217429850758
23402539 116 18040990744003530126
23557571 272 18262803939200707300
23559900 14 18260547840567616424
26918003 58 17346878940392837122
42 15 16343989095899065200

> <PUBCHEM_SHAPE_MULTIPOLES>
275.24
9.74
1.39
1.02
8.25
0.07
0.17
-2.97
-0.72
-0.71
-0.29
-0.39
-0.2
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.826

> <PUBCHEM_SHAPE_VOLUME>
167.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$