53223259
  -OEChem-05052407373D

 31 32  0     0  0  0  0  0  0999 V2000
    3.9523    0.8977   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209   -0.3529   -0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    1.4395    0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -1.0654   -0.6514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -0.6078    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -0.2674    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    0.3204   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -0.0077   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -1.8643    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -1.2641    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.8039    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.1925    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    1.0736    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.2749    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    0.8342   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -0.7727   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    2.2194   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801    0.5312   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.3022   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -2.6004    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -1.5697    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.4223    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -3.1729    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    1.9086    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    0.4944    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775    0.1520   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -1.4446   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    2.6111   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    2.9167    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    2.2061    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833   -0.1700   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223259

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.09
15 0.28
16 0.16
18 0.63
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
27 0.15
3 -0.57
31 0.5
4 -0.62
6 0.31
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 18 anion
6 4 6 11 13 14 16 rings
6 5 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
032C1F5B00000001

> <PUBCHEM_MMFF94_ENERGY>
60.2348

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18343299228635911291
11471102 20 18260267421620136590
12107183 9 17474671650494082969
12236239 1 18342737399072816134
12633257 1 15502662641190036548
12788726 201 17489312927924221425
12839892 36 13118003309824242009
13631057 29 18193554691424199995
13760787 19 18342173375631070799
13760787 5 18339638937342056175
13955234 65 18115024083270254826
14251718 22 18060419144457263181
14528608 73 18413951697983903236
14739800 52 17987782086902334536
15048467 5 18411418414519358573
15342168 16 17968106373209083796
15375358 24 16950287290818681419
17834072 33 18342454837532813111
1813 80 17905049149734786150
19784866 140 12751252380405911988
19784866 34 18408039641394415482
200 152 18411979131495695067
20279233 1 16370732504051885011
204376 136 18114466759992411666
20612939 158 18336268955741244646
20645477 70 18336264527028959006
20871999 31 17631723993093703271
21150785 3 18272642477094703613
21267235 1 18340212868857349570
21618674 25 18113902667271780410
23016692 55 8934727734058341064
23048698 100 18337111168066841563
23402539 116 18131066056386586828
23402655 69 18342175570227217374
23559900 14 16989122050191322038
29717793 49 17987515922645282958
300161 21 18408317779002020133
3472631 163 18270966846869781852
34797466 226 16558473101431305904
34934 24 18341893008708020918
3545911 37 18334580143939418454
42630746 31 18335419046148509554
4340502 62 17603310344957693987
474 4 18260552264072779356
5104073 3 18114185219979405723
542803 24 18202282485522220669
543368 44 18271806856367863273
59682541 52 17703247139467312404
67856867 119 18410284784119737386

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
12.29
1.89
0.84
0.74
0.24
0.02
-7.13
-1.43
-2.24
0.3
0.32
0.02
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.638

> <PUBCHEM_SHAPE_VOLUME>
191.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$