8469
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
    0.7462    0.2302    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.2616   -0.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.0422   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    0.3159   -0.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8875   -0.8709    0.1638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4441    0.2017   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -0.9820   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.9752   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -0.6789    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.8680   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -0.7863    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    0.6401   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -0.0129    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    1.8804    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    1.0304   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -1.8102    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    1.6654   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -1.2832    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    1.4704   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -1.4685    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.1664    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.8527   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -0.0956    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629    2.2453    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.6763    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    1.6732    1.5971 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 12  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 15  1  6  0  0  0
  5  7  1  0  0  0  0
  5 16  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 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 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
M  END
>  <PUBCHEM_COMPOUND_CID>
8469

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.3
10 -0.15
11 -0.15
12 0.28
13 -0.15
15 0.1
16 0.1
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
23 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 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000211500000044

>  <PUBCHEM_MMFF94_ENERGY>
39.3108

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334292033196232501
11132069 177 17748827410564568717
11471102 20 18201720665314113720
11543360 7 18059845186703037925
11615757 297 17775288282746469000
12173636 292 17895468108383144277
124424 183 9367351418260008447
12932764 1 16558742386926327155
13296908 3 18260272919067473223
13760787 5 17632859698579342903
14144814 61 15410891842905648231
14993402 34 15985104128163492033
15219456 202 18408322176763681551
15375358 24 18261107487179354219
17834072 33 17774718762030960053
18186145 218 18187371965082393698
19026448 4 18334579018742383023
19026448 5 17489590035061349659
19422 9 16415489224403731366
20279233 1 18334297569424764731
20281475 54 16559029368035397719
204376 136 18200028590060030480
20645477 56 18186520982328219957
20645477 70 18200592492921581823
20671657 53 18055363439980558982
22169311 21 18334296457001991175
22485316 2 18342739620019385503
22943178 12 18261395520386762951
23402539 116 17604141627092720751
23532345 1 18343579659529412832
23557571 272 17967535653348736901
23559900 14 18040434343970434030
449060 50 18412547647341655529
474 4 16915359216925049240
5104073 3 18260831458379574265
573450 72 16153697743756302689
7364860 26 17823686474193931610
77492 1 16486975085448851091
81539 233 18410572924990828796

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.17
1.48
1
0.35
0.11
-0.07
-1.63
-0.1
1.23
0.05
-0.12
-0.07
1.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
562.607

>  <PUBCHEM_SHAPE_VOLUME>
154.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
