166517
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6052   -0.8415    0.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    0.5712    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100    2.0908    0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    1.2499   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -0.2225   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -0.1389    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -0.1181   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    1.2002    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338   -1.0494   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    0.0521   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    0.6828   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.7753    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -1.2938   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.1523    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -1.9167   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -1.1936    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.2256   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.6920    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.8568    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.1376   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    0.4277   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    1.6176   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    1.8724    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    1.2397    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.6154   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -2.0723   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -1.1264    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -1.8678   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    0.7031    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -2.9647   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -1.6788    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    2.4219    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  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
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166517

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.09
11 0.63
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.43
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
4 -0.57
5 0.28
6 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
1 4 acceptor
3 5 8 9 hydrophobe
6 10 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00028A7500000040

>  <PUBCHEM_MMFF94_ENERGY>
57.2691

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703501164564241395
10680689 15 18040998418862246140
11046707 91 18260826007791722671
11128504 68 17530694221083771630
12119455 92 15267344011493453957
12251169 10 18413388743819774157
128620 24 16805317799693926298
13167823 11 18410573977105199402
13675066 3 17203320105480028970
14004511 7 12391514195762537258
14251764 38 10809353238903888574
14341114 176 18272376390321266952
17804303 29 18343584070650593571
17834072 33 18410014377115330188
17844677 252 18272941518229406096
1813 80 17822019700196134582
18186145 218 18336256878277176112
200 152 16008746905157263486
20281475 54 18334566919962110514
22485316 2 18040147409736569979
2297311 6 18202294605608791069
23402539 116 17022899026116878254
23557571 272 18041562442916110196
23559900 14 18270109231831333137
2838139 119 14117245988834092851
351380 180 8430313528599097310
4028521 119 9871476404589965579
4214541 1 18342740685007712152
5104073 3 18343862212943705906
77779 3 18343021095053956032

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
11.12
1.63
1.04
11.35
0.04
-0.17
-2.73
1.18
-1.08
-0.08
0.1
0.15
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.993

>  <PUBCHEM_SHAPE_VOLUME>
179.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
