6874
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.8555   -0.7758    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    1.1541   -1.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -2.1345   -0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    0.2826    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -1.1517    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.2624   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    1.1887   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.8534    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.2853   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    0.2611   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.9458   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    1.4674   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -0.9470    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.4659    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    0.2588    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.2559    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -1.7793    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849   -1.5551   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.7768   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -2.3213   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    2.2186   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.2166   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    0.8639   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    1.4781    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    1.5318    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    0.0852    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    2.4148   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -1.8798    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    2.4048    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    0.2579    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -2.8592    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6874

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
102
32
69
83
96
11
75
85
82
27
86
30
50
74
4
104
65
38
24
26
92
87
71
10
39
23
12
76
81
49
15
8
31
34
25
3
79
72
29
53
46
6
93
42
7
45
22
70
62
99
9
55
61
41
28
95
35
60
103
43
67
2
73
5
98
101
77
33
44
36
51
48
63
64
47
21
89
78
80
37
58
59
19
91
97
52
54
56
90
100
17
84
94
16
68
66
14
18
20
13
40
57

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.09
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
6 0.28
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
3 4 7 8 hydrophobe
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00001ADA00000066

>  <PUBCHEM_MMFF94_ENERGY>
48.8002

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18202280346380568115
10608611 8 18343297041943747504
10799339 124 18409167688325807899
11031198 65 17632576033253713806
11132069 177 18336255808397867696
11615757 297 16917067771694021609
12251169 10 18335696148515813752
12382932 28 18409449176208545257
12500047 106 18342452647062341362
12670545 47 18131062787795239537
12932764 1 17703785946528360086
13296908 3 18260830367041135814
13581323 91 18410572903035976897
14144814 61 18260832596139653533
14289901 80 18410575093258308059
15219456 202 18201438051812347438
15536298 74 18412268306995404590
15775835 57 18272654558019964314
16945 1 18340480187600220966
17804303 29 18267873778499607006
18186145 218 18200037218148122797
19862831 5 11600007630672752921
20361792 2 16443062802780137551
20510252 161 18342742879936564657
20528008 55 18342451539208666319
20645464 45 18131070420310703559
20871998 184 18272655696666839623
21501502 16 18412537726151993446
21501925 9 18260268585672129999
23402539 116 18343011212692884927
23463225 33 18260551116889022764
23557571 272 17988652951255617839
23559900 14 18270120106809624934
2748010 2 18046914783931725087
449060 50 18413389847536867296
474 4 16879644897543535908
5104073 3 18409731746386054040
53812653 166 18341892956989143314
69090 78 18272645736632164887
7364860 26 18127974100914751238
9709674 26 18413395332052329703
9882013 296 18260265278325947840

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.2
1.73
0.98
0.48
0.3
-0.13
-1.09
-1.21
-0.25
0.1
0.64
-0.24
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.234

>  <PUBCHEM_SHAPE_VOLUME>
166.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
