6433089
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.7377    1.1438   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    0.7666   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437   -0.0599    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.2184    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -1.1790   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.1517    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -0.4549    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.8202    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.0991   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -0.2367   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434    0.6746   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    1.5403   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    1.9426    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    1.6669   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    0.0530   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -0.4278    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    0.2707    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.9644    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -0.6777    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -1.9474   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -1.6684   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -0.8107   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -1.8753   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    1.1523    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.2847   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6650    0.3661   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    1.7346   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6433089

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
7
18
17
13
5
10
15
11
19
14
2
16
9
8
4
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.15
11 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
4 0.2
6 -0.2
7 -0.06
8 -0.09
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 5 hydrophobe
5 1 2 3 4 6 hydrophobe

>  <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>
0062294100000007

>  <PUBCHEM_MMFF94_ENERGY>
3.4725

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 16950285100432794269
10354089 29 16805323292946684773
11858739 19 17561086865147177254
12815109 37 12175621776466291721
13081056 2 17967811660821660013
13237642 15 9655574110562273134
13955234 65 12396289375427230352
14123238 8 11672063051509866193
14252887 29 9943536240347490816
15242439 84 18260552229370032810
17834072 33 18412260670707179991
17834072 8 18408327670396235414
17834076 25 15357696383911677313
18186145 218 17386278900091702144
20279233 1 15841558504195624590
20645477 70 18201443554172161494
20767249 13 14620795998352158397
21119208 17 18408323297739589857
212847 35 16588022420603383908
21354914 41 18409168805328547515
22485316 2 17704069633550482062
23218964 4 18333729091748135194
23402539 116 18060413617177361557
23402655 69 18334295409346189836
32948 21 18201719539800716593
42788 4 18334293175984294849
449060 50 12468354652359226139
4990 188 18261114084128087554
522135 26 17240480304327533034
5374978 207 9655580690884700222

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
12.77
1.05
0.81
6.72
0
0.01
-0.67
-2.58
-0.73
-0.14
-0.32
0.03
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
417.681

>  <PUBCHEM_SHAPE_VOLUME>
142.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
