13398306
  -OEChem-12282222143D

 25 25  0     0  0  0  0  0  0999 V2000
   -0.8899    0.8392   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    1.9228    0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    0.0260    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.2155   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.1612   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -0.3151   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    0.4419    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -1.5515   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -1.6091    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    0.7440    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -0.4440    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.8001    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    0.9370    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -1.1256   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    0.6085   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.7595   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.9754   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -0.3683    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    1.3756    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    0.5332    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -2.4531   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -2.5603    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.4813    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    1.8418    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    2.7876   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13398306

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 0.41
11 -0.15
2 -0.9
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
4 0.14
6 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
1 7 hydrophobe
6 1 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00CC712200000001

> <PUBCHEM_MMFF94_ENERGY>
23.5388

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18272369746049200632
12251169 10 18334015016585232164
124424 183 18060134319722488186
12932764 1 17703791448714061566
13024252 1 13406786727560726007
14325111 11 18411421678810268774
14577589 140 12973603348109593425
15219456 202 18130234765651328638
15775835 57 18261394403673985352
16945 1 18336846267806789031
18186145 218 16128381501859782172
20645464 45 18202289108077078006
20871998 184 18270972361280891559
21040471 1 18191323588962234791
23402539 116 18340197583754246903
23403322 49 11314294037127871544
23500284 214 18200882777023714601
2748010 2 18047493148691654615
3086196 2 18264205979391980547
369184 2 18343023298029488839
6333449 129 18413389839015316223
75552 356 18335423495043245942
90316 7 17822004285859748084

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
6.77
1.49
0.83
8.03
0.09
-0.02
1.67
1.84
-1.69
0.1
0.35
-0.03
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.832

> <PUBCHEM_SHAPE_VOLUME>
127.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$