58165301
 OpenBabel05082101323D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -0.5039   -1.5611   -0.1846 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    0.9547   -0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.2000   -0.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7709    0.7998    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -1.3190    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    0.1516    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    0.0953    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    0.6787    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    0.2931   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    1.8606    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.7723    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -1.9145   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -1.5709    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    0.0211   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    0.6670    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -0.9065    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    0.1561   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    0.5022    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    1.7511    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  6  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
58165301

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
4
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.7
3 0.48
5 0.29
6 0.33
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 1 2 3 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0377883500000005

>  <PUBCHEM_MMFF94_ENERGY>
11.1673

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18040436602922583401
11062470 55 14779266418935771797
14325111 11 18412545396826252145
14390081 3 18060135444481966249
20653085 51 16056606498941598312
21040471 1 18411140246682984774
23235685 24 18411695504228672576
29004967 10 17749112162189934337
5084963 1 18130790001642746665
528862 383 18260821553842292554

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
3.85
1.43
0.71
0.69
0.59
-0.01
-1.11
0.63
-0.16
0.01
0.05
0
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
301.614

>  <PUBCHEM_SHAPE_VOLUME>
105.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
