8698
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.1684    0.9823    0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    1.5883   -1.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -0.3766    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.5958    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    0.9231    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -1.6035   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    0.4262   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    1.0655   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -0.1480   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    0.4255    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -0.7488   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -0.1755    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -0.7627    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -0.4145    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -0.4101    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -1.6436    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -2.4992    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    1.7656    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.0410   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -0.8307   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -1.4725   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -2.5658   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.1472   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.8868    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -1.2069   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.1840    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -1.2302    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8698

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
5 0.28
7 0.09
8 0.63
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
6 7 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000021FA00000021

>  <PUBCHEM_MMFF94_ENERGY>
29.8575

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16153711990057269974
12251169 10 16845570932823230440
12932764 1 17989489644833238337
13296908 3 18187077338947445230
13764800 53 13902190417296452507
14350558 41 18339358694593782503
15375358 24 17895459414736405312
15775835 57 14476952402712885894
16945 1 18130496535048916620
18186145 218 9223232965924540288
19766037 51 17823154374789961354
20201158 50 17603859009691548514
20279233 1 17749100114801303595
20361792 2 18259989249272654310
20645477 70 18339346531104008263
20711985 344 17606387753455224076
22445834 79 17775565342502151882
230 275 11671787035484133050
23419403 2 12556628995214872145
23557571 272 16008742533075826444
5262128 65 15431179962905970486
581208 293 18340480157931101858
81228 2 17751347387904770372
90316 7 17203612575367549633

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.71
1.53
1.42
0.04
0.47
0.24
1.78
-1.76
0.94
0.13
-0.12
-0.16
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
519.035

>  <PUBCHEM_SHAPE_VOLUME>
148.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
