151398
  -OEChem-04242422073D

 18 18  0     0  0  0  0  0  0999 V2000
   -1.6559    2.0229    0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -0.4140   -0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.3062    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    0.8849    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.8530    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -1.5291    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -0.3699   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -1.5610   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.2736    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    0.6932   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    1.8511    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -2.4672    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -2.5206   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -1.1307    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044    1.8132   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -1.3429   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    0.6034   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    1.5685   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151398

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.3
11 0.15
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.15
18 0.15
2 -0.53
3 0.03
4 -0.15
5 0.08
6 -0.15
7 0.08
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 10 hydrophobe
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>
10

> <PUBCHEM_CONFORMER_ID>
00024F6600000002

> <PUBCHEM_MMFF94_ENERGY>
25.519

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18411693279551846573
12897270 3 18411699906786357406
13024252 1 11241960499466419054
14325111 11 18410575046441006856
16945 1 18411975892605109090
193761 8 17978791203526768979
20871998 184 18129105691426239022
21040471 1 18267581317048936826
23235685 24 18410006654363127399
23402655 69 18196352759949402997
23552423 10 18191305974921909362
2748010 2 18195248814860062783
369184 2 18334572460416979770
5084963 1 18202565072779423066

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.08
1.67
0.62
2.06
0.17
0
0.62
-0.31
-0.65
0.01
0.08
-0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.506

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$