103688
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
    1.2425    1.9371   -0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -0.3847   -0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.3542    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    2.0509    0.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6108    1.6228    0.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8725    1.0410    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.1989    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    1.2192   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -0.0825    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    0.2741   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -1.0276    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -0.8494   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -1.7820   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -1.8610   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -2.0027   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    3.0584    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    2.3294    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    2.0907   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -0.1649    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    0.4231   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.8738    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -2.2125    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -2.2960   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -2.3391    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724   -1.3973   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -2.6333   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -3.0675   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -1.6021   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -1.4784   -0.4369 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  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  1  0  0  0
  5  7  1  0  0  0  0
  5 17  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103688

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
85
88
63
54
90
60
78
69
67
87
9
6
53
77
48
8
70
42
80
44
71
10
37
59
66
22
74
58
21
49
38
11
51
91
15
14
43
35
76
72
30
19
81
73
28
61
32
62
12
29
7
34
40
83
41
47
13
46
16
65
68
27
31
4
17
2
55
57
33
86
5
82
26
89
39
23
56
24
79
84
75
18
3
64
20
45
36
50
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.3
10 -0.15
11 -0.15
12 -0.14
13 0.28
14 0.14
16 0.1
17 0.1
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
3 -0.57
4 0.08
5 0.05
6 -0.03
7 0.72
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001950800000055

>  <PUBCHEM_MMFF94_ENERGY>
42.3897

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18187930538585407854
10922523 26 18337379526677497981
11127187 94 18191875526049829639
116883 192 18409441480133800061
13296908 3 18412539907800058087
14252887 29 18265900344369775147
14787075 74 14181065203568082120
14817 1 15515680639672035640
16945 1 18116982309099582969
17990270 104 18409164449915341125
18186145 218 18040705983703794735
19766037 51 18336001820985173623
20201158 50 18335415828595162003
20645477 70 18192141806086627887
20711985 344 18047188553489361976
20871998 22 18412262852196963065
20871999 31 18188779335713178062
21069387 34 17560501929382820381
21501502 16 18260824951541296517
22721475 48 18261674869496892081
232386 152 17750775710682571298
23382010 3 17023766588109771254
23552423 10 17749662008578086657
23557571 272 18335971047686831817
23559900 14 18051122602547773850
2748010 2 18187353381212753421
5262128 65 18335993016317709820
7364860 26 18268147741626106592
8030462 33 17022897952153501841
81228 2 18122618358327411312
9709674 26 18262797505418734091

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6
2.35
1.15
0.6
0.01
-0.19
-4.83
1.38
-0.9
0.48
-0.36
-0.06
0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.093

>  <PUBCHEM_SHAPE_VOLUME>
166.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
