6429333
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.1586   -1.4119    0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.0847   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.0184   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.0331   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -1.2679    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    1.1099    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.9676   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -1.3333    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152   -0.2156    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    2.4633    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.2420   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    1.9431   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -2.1519    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    1.0807    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    1.8293   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -2.2540    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -0.2682    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.0584   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    2.4419    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    3.0005    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -1.9961   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429333

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.14
11 0.5
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.03
21 0.06
3 -0.01
4 -0.15
5 -0.15
6 -0.29
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
6 2 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00621A9500000004

>  <PUBCHEM_MMFF94_ENERGY>
36.511

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336265622313619722
10465860 250 18263916658137650770
10608611 8 18409443721705990117
10857977 72 17825105059094718049
12524768 44 18262796401416648349
12716758 59 18187080655042038459
12932764 1 18270691985783685767
13380535 21 18264221363948757057
13380535 76 18193267722714026960
14325111 11 18409166619206070093
14648413 74 18410291445097061560
15219456 202 18410291453623465144
16945 1 18194120956643253381
17841504 4 18413107264400396712
17990270 104 18410853299949516056
18380122 1 18046625886977109609
19973954 147 18410856589900031825
20201158 50 18340486668769557470
20715346 28 18114464569300510971
21501502 16 18411983597871247245
23552423 10 18113903800773932999
2748010 2 18334574689515465055
369184 2 18341895220827239787
5084963 1 17822015285164867629
7364860 26 18341895250860518272
81228 2 17766571153241342888

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.35
2.07
0.69
0.35
0.63
0
-0.86
-0.03
-1.12
-0.2
0.04
0.03
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
456.177

>  <PUBCHEM_SHAPE_VOLUME>
126.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
