6306
 OpenBabel05082101303D

 22 21  0  0  1  0  0  0  0  0999 V2000
   -2.4013   -1.1408   -0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    1.0963   -0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.7218    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    0.6478   -0.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2075   -0.3340    0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2707    0.3745    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.1073    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -1.0062   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -0.0232    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    0.5443   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -0.2598    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.5291    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    1.1158   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    2.5100   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    2.2234    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    2.7580   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -1.7735    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -1.0011   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -1.2879   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.8156   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -2.3363    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -0.9326   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  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>
6306

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
15
2
4
16
10
14
5
7
12
13
6
9
11
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
5 0.33
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
1 8 hydrophobe
3 1 2 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
000018A20000000F

>  <PUBCHEM_MMFF94_ENERGY>
18.0485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410292514585830280
16714656 1 18336829688963806060
18185500 45 18338516343874157793
21040471 1 18337109063675154736
23552423 10 18260271832593604678
2748010 2 18410853265531898340
29004967 10 18343021112038665888
5084963 1 18272653501584629571

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.44
1.82
0.63
0.5
0.43
0.02
-0.92
-0.29
0.01
0
0.05
0.01
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
312.888

>  <PUBCHEM_SHAPE_VOLUME>
105

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
