45158820
  -OEChem-08082410093D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.9404   -0.6778   -0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    1.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.8193    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.0169    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -0.4754    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -1.3748    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -1.5725    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.1222   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2923   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    2.0282    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -2.2402    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -2.5803    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    2.8687    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    1.7861    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  3  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45158820

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.19
10 -0.18
11 0.15
12 0.15
13 0.15
14 0.4
15 0.4
16 0.18
2 -0.9
3 0.1
4 -0.15
5 0.07
6 0.19
7 -0.15
8 -0.15
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 cation
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
02B111A400000001

> <PUBCHEM_MMFF94_ENERGY>
27.5558

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410567392550952933
12932764 1 17561073722763476918
13024252 1 12252175281776237462
13380535 76 18266172838342996655
14325111 11 18410573955603709700
15310529 11 14692303810780150678
16945 1 18410575123386518758
193761 8 17978229357353594951
20871998 184 18200881806287415046
21040471 1 18338798888392722560
23235685 24 18410288116428477951
23402539 116 18341600551315493807
23402655 69 18196072384457946357
23552423 10 18189899716798418338
2748010 2 18266746770385492655
369184 2 18272930544381924450
5084963 1 18202284735921566600
6333449 129 18413103940032613892

> <PUBCHEM_SHAPE_MULTIPOLES>
193.54
4.33
1.61
0.6
2.95
0.1
0
0.56
0
-0.92
0
0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.021

> <PUBCHEM_SHAPE_VOLUME>
109.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
