102849
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
    1.7772    1.6181   -0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -0.5090   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.6637    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    1.1925   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    0.5531    0.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6573    0.2333    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.1428    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044    0.3280    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -0.2484   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -1.5622   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.0695    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -0.6457   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655   -0.5563   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -2.1404    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -0.2252    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    1.4332    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    2.0617   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    0.4587   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    0.2266    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    1.3502   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    0.4816    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    2.0927    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    0.7040    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -0.3644   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -2.3311   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -1.2541   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671   -0.0007    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -1.0308   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870   -0.8673   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -3.1171    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.5142    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -2.2708    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  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 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 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>
102849

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
42
75
88
33
56
57
64
86
61
45
16
72
69
6
70
15
82
28
25
47
55
7
74
62
67
71
85
12
17
77
51
83
53
44
21
9
89
10
78
39
20
26
80
54
81
87
43
52
63
27
73
48
34
14
24
41
8
40
11
32
19
29
46
23
90
31
30
35
49
59
65
38
68
4
13
18
2
60
76
3
22
5
79
37
50
36
66
84

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 -0.15
12 -0.15
13 -0.15
2 -0.56
23 0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 0.14
4 0.28
5 0.56
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 6 8 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000191C10000002A

>  <PUBCHEM_MMFF94_ENERGY>
40.9288

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060136531736439527
10465860 71 15357987749823687087
10751810 167 14417853644135090733
11137873 295 18114461163233261143
12186901 62 15068622669630762691
12616999 72 17531260469329437502
12670546 56 18201719535722092209
12824470 246 18058153111475764023
12932764 1 18201725050096252556
13296908 3 18260544489812637180
14144814 61 17703796933091795277
14251717 144 18408881849947401306
14252887 29 18259704514700862472
15375358 24 17822286929040838344
15375462 189 18130788979445928624
18186145 218 16443069386981027709
1986462 14 15864066598654869985
20279233 1 17676486172243253480
20645477 70 18409159996134638238
22485316 2 18342454854928823497
2255824 54 18340211890089797612
23557571 272 16298658430598989076
3323516 105 17676210160676232635
33824 294 18335136518793749442
474 4 17984694786668599896
4990 188 17240478130926349003
53428517 54 18410573968024647870
5374978 207 16917349246971419107
573450 72 17561083596951234859
581208 293 18409165541338116304
81228 2 17604422977711221828
90316 7 17561090163772037017
94968 8 18261681389568717490

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.73
1.61
1.19
0.44
0.47
0.04
2.22
0.62
-2.21
0.12
0.74
0.13
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
549.85

>  <PUBCHEM_SHAPE_VOLUME>
163.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
