61280300
  -OEChem-05132408393D

 29 31  0     0  0  0  0  0  0999 V2000
   -1.4269    2.3403   -0.4280 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -2.0451   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -0.1494    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -0.1049    0.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650   -1.3587   -0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.5892    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -0.8628   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    0.2198    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.7111   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    0.8003    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    1.6952    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766    0.4501    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.5137    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -0.3921    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -1.5854   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    1.7650   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131   -2.1641   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -1.5826   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.7229    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    2.3630    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -0.9304    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    0.2471    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -1.9438   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243   -2.0139    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    2.3979   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -0.8546   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144   -2.7407    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8343   -2.8795   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058   -1.5491    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61280300

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
8
9
10
2
5
3
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.33
11 -0.15
12 0.05
13 -0.15
14 0.45
15 0.56
16 -0.11
17 0.27
18 0.15
19 0.15
2 -0.36
20 0.15
25 0.15
26 0.36
3 -0.36
4 -0.57
5 -0.9
6 0.05
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
5 1 4 10 12 16 rings
5 2 3 7 8 15 rings
6 6 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
03A7102C00000001

> <PUBCHEM_MMFF94_ENERGY>
35.756

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.751

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18412825776828888953
11806522 49 18408041810104824076
12032990 46 18410295783040371640
12403259 226 18410286991311213328
12596602 18 17132120168597130563
12916754 54 18411983555059003737
13167823 11 18341894099788196927
13296908 3 18338516343979945072
13544653 18 18335708273377418881
13583140 156 15697718108649664835
13862211 1 18335981987538487130
14252887 29 17775010038244450470
14576447 43 18408886243778046894
15196674 1 18410293592606966224
15352361 1 18409730707574049955
15477762 27 18409731768293601132
17492 89 18340205189503531022
18186145 218 14563111220312830332
19141452 34 18340211800248970625
200 152 18272927220256767317
20028762 73 18273210923805495319
20261772 1 17989203784832166263
20281475 54 18411986853588664209
20374829 77 18334571339683619171
20645477 70 18334293209922092066
21267235 1 18411708694047092230
221490 88 18409172112316338880
22620623 9 17241310405610422309
23402539 116 18334009480483144461
23559900 14 18338227185306923872
2871803 45 18187640323624712315
312423 11 18338812172858788773
314194 84 18197219368132371531
3268164 11 16950559944206951149
3286 77 18410572894425352676
4214541 1 18339080389376912705
46194498 28 17315342890220248247
465052 167 18272094941251737559
5104073 3 18343017761742792136
5283173 99 18115293498374300621
602551 16 15338549569861192959
7495541 125 17846493768226260026
76465 3 18335978696812589242
77779 3 18410577249416617688
8809292 202 18188780448167794896
9709674 26 18335147470364567122

> <PUBCHEM_SHAPE_MULTIPOLES>
332
10.47
2.39
0.66
5.07
0.05
0
-7.42
0.19
1.06
0.27
0.2
0.03
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.835

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$