111727
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.6943    1.9306   -0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.2406   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.0882    1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    0.7113   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.3789   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    0.9091    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -1.7323   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -0.3763    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -1.6210    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    1.8045   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.4277    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -0.5746    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -2.0083    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -2.4206   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.4176    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -0.0872   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -0.5372   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    1.3202    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    1.6725   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -2.2999   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -2.3218   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -0.3417    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -0.4336   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -1.5876    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -2.5199    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    2.7950   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    1.1592   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -0.4110    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.3196    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -2.7515    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -3.4832   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -1.7478   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111727

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
56
69
18
50
5
10
59
54
9
70
22
67
25
73
78
79
31
2
58
33
66
60
23
61
7
45
51
40
68
19
6
41
62
39
76
85
26
86
30
80
64
35
17
65
38
4
14
27
71
48
20
53
77
28
29
57
3
49
84
36
44
52
24
55
75
37
12
13
81
83
43
8
21
74
15
46
47
72
11
42
82
63
32
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.34
11 0.66
12 0.42
13 -0.29
14 -0.3
2 -0.43
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001B46F00000038

>  <PUBCHEM_MMFF94_ENERGY>
31.3493

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18337403728311951763
11321824 6 18045765806896802835
12251169 10 18340486673212016528
12382932 28 18200885079305318779
12400797 245 18338234997789099430
12500047 106 18118394047611945236
13299463 15 10809930460726795460
14251705 54 17901670684871438675
14251711 518 18338241560662885167
16945 1 18343308067135248348
17834072 14 18265030583390751095
20201158 50 18262513831292193267
20442098 301 18413392037896315866
20871998 184 18337394820771137327
232386 152 18261119560264144070
23388829 49 18194399124299915468
23419403 2 17694458871200309533
24859131 72 18337089246975762714
257057 1 18266447896781167287
2748010 2 18050017592696707735
2897 32 17112975725706078911
568465 68 17846204536923806074
598444 67 17617951226865426503
6338986 31 18265887128687021647
75552 356 18410291367819051810
8199 65 17472421427060417439
8809292 202 18122345666727274850

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.74
2.76
1.09
1.02
0.14
0.06
2
-1.31
-1.29
0.22
-0.12
-0.06
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.692

>  <PUBCHEM_SHAPE_VOLUME>
161.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
