6435868
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.2055   -1.8543    0.2118 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    0.2753    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    0.1825   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    1.0019    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -0.5128    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.3296   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    2.4935    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    0.3076   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -1.0614    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    0.6669   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -1.1695   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -0.7212    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    0.8076    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -0.3783   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    1.1963   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -1.2739    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.9422   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    2.9560   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    2.7408    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.8791   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -0.3540    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650   -1.6336   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -1.7624    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    0.2188   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    1.0054   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    1.5445   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.3529   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.7203   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -1.5960    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435868

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
37
8
47
10
41
33
60
75
19
13
46
34
21
73
20
36
30
66
72
79
29
57
77
15
61
6
63
26
2
62
42
49
74
67
52
12
43
64
53
78
27
68
9
4
50
45
76
25
35
65
17
11
56
58
14
70
22
39
18
44
54
48
71
40
1
28
32
7
69
31
24
51
23
38
16
5
59
55

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.41
10 0.14
11 0.37
16 0.15
2 0.14
20 0.15
29 0.18
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 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>
0062341C00000008

>  <PUBCHEM_MMFF94_ENERGY>
10.415

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17632302288933293011
12032990 46 18261396667469890227
12932764 1 18340205305772823677
13296908 3 18261390083300849701
14252887 29 17917435281212201110
15477762 27 18412547634672901502
17041 50 18334006168757768085
17834072 14 18270389495827329944
17834074 16 18334018332311060595
18186145 218 17967808354007889809
1986462 14 17967814929660848879
20339313 130 18343868813881255592
20645477 70 18342177777750938262
20671657 53 18412269402301651312
20742870 56 18335981982784232950
20871998 22 17987528009289921750
21501925 9 18201153270174984194
22485316 2 18410290307120528150
22943178 12 18260823856266243561
23526113 38 18041006180016031952
3248919 1 16845299375253027837
6049 1 18259982699843472029
81539 233 18265893751938275972
93112 12 18411698815938504365

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.22
8.43
1.95
0.9
3.54
0.77
0.07
-4.54
0.34
-2.08
-0.27
0.28
0.02
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.952

>  <PUBCHEM_SHAPE_VOLUME>
148.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
