6436439
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    1.6335   -0.3557   -0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -2.0125   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8878   -0.1447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0475    0.7097    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    1.0813   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.1885    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    2.0253   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.1373    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -0.9794   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.0467    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -0.7729    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -0.5828    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.2782   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.2016    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.6580    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    1.9862    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    1.2260   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -0.8434    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.3815    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    1.8780   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590    2.0661   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    2.9945   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -1.0457    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -0.3083    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.8922    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -1.6156   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -0.1179    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475   -1.5639    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    0.3889   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505   -0.1734   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    1.2795   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436439

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
17
45
34
13
40
44
51
14
43
24
56
7
47
30
42
53
48
49
8
52
37
57
33
18
4
2
32
55
31
39
12
22
15
46
54
6
3
20
27
41
26
23
9
21
11
10
29
16
50
35
38
25
19
5
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
25 0.15
26 0.15
3 0.28
6 0.06
8 0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
5 1 3 4 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0062365700000011

>  <PUBCHEM_MMFF94_ENERGY>
15.7933

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 16805325474879469145
11615757 297 11746934279092934871
116883 192 18262235521595805269
11987891 27 17418088832778001423
12346645 6 18337675333823165596
12616999 72 18265062503307931693
12932764 1 17418105346668993281
13237642 15 11311768501968406055
13296908 3 17531814674655376777
13571099 22 18411140238209062227
14251717 144 18343301461660462167
14252887 29 18411138043370037106
14344429 50 17458622350136662528
14350558 41 18272938219198384122
15477762 27 18410298012307538462
177051 138 17846221033566129003
17834072 8 18186795847513454735
18186145 218 17458624536528171721
1986462 14 17530681035629085547
20281475 54 18272378615641632443
20645477 70 18335706065537583259
20671657 53 17967530151437666512
20742870 56 18040433291529054929
20871998 22 18337108965228406666
20871999 31 17969514714301970932
21501925 9 18344144786872861448
21503847 285 11675146022174772167
22169311 21 18272365425639025219
22485316 2 17775560966558062299
23402655 69 18260831522730301437
251288 83 15410892972365924557
32948 21 17313378981663337119
4463277 69 18059860493560656494
4990 188 17967532385311167099
522135 26 14418127409671768593
5374978 207 15913332394733376331
581208 293 18343582970785583386
633830 44 17894345605874560039
6442390 28 10159397860549658685
7364860 26 18338523057393916192
81539 233 17824554195285243700
9882013 296 13614238196396327795

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.77
1.53
1.07
12.44
0.19
-0.07
-1.91
1.26
-1.56
0.51
-0.39
0.04
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
503.062

>  <PUBCHEM_SHAPE_VOLUME>
155.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
