11398
  -OEChem-04242411283D

 23 23  0     1  0  0  0  0  0999 V2000
    3.5926    0.5058   -0.4643 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -0.5142   -0.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1417   -0.2089   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    0.7478   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.1361    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.1767   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    1.0268    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.8966   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    1.3069    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.3451   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -1.2552   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    1.1027   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    1.5702    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -1.5039    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -1.9908    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -0.4117    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -2.1469   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    1.7939    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    0.3292    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    1.3508   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -1.6459   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    2.2702    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    0.5623    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11398

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 -0.15
17 0.15
18 0.15
19 0.36
2 0.14
20 0.36
21 0.15
22 0.15
23 0.15
3 -0.14
4 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 5 hydrophobe
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00002C8600000005

> <PUBCHEM_MMFF94_ENERGY>
23.6308

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17846204588294497851
12897270 3 18272936050292647188
12932741 1 16200141110328326211
12932764 1 18335417958788398241
13024252 1 18041001769274197695
14325111 11 18341616988255484076
15310529 11 17822005389671052213
15775835 57 18335426737728029004
16945 1 18060128834864641299
20645464 45 16701718506599315690
20871998 184 17845939649026611023
21040471 1 17986389988695011321
23235685 24 18059858329076298493
23552423 10 18192988438234122629
2748010 2 16395216115657467829
29004967 10 16298390136554947951
369184 2 17530963557960443017
5084963 1 17915741964063339499
8030462 33 18410845573208541399

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.54
1.37
0.88
1.77
0
-0.16
-0.59
0.48
-0.27
-0.11
0.3
0.14
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.394

> <PUBCHEM_SHAPE_VOLUME>
116.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$