155708
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.8692   -1.4953   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    1.0469    0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649   -0.2326   -1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    0.2174   -1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -0.5902    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    0.6855    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -0.9481   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -0.0302    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    1.6034    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    1.2455    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -1.8649    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -2.2338    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.4030   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    0.9868   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    2.0125   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -1.9439   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    2.5987    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    1.9685    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -1.1076    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -2.7502    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.6818    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.9494   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -1.3647   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.8567    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    3.0118   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    1.9604   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    1.8079    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
155708

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.28
13 0.42
14 0.66
15 0.06
16 0.15
17 0.15
18 0.15
2 -0.23
24 0.06
3 -0.57
4 -0.57
5 0.08
6 0.08
7 -0.15
8 0.09
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 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>
1

>  <PUBCHEM_CONFORMER_ID>
0002603C0000003E

>  <PUBCHEM_MMFF94_ENERGY>
64.3866

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

>  <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18338511946218394210
13760787 5 18412262822933895743
14181834 199 18262244313615094398
14576447 43 17986094430937658735
15536298 74 18343303635362014602
15852999 172 17604154829953928010
16945 1 18338520845311328433
18619055 16 18410287013080955215
19026448 4 17313105250628764027
20559304 39 18341891857646483042
20645476 183 17680717222231664772
20645477 70 18409726245071491471
20671657 53 18117556236667705006
21501502 16 18341335479167156425
21501925 9 18340758248136246122
22112679 90 17986963963713586753
228727 97 18130519611940041689
23402539 116 18198056091859126964
23419403 2 17689668105780288192
23463225 33 18340487768217524482
23552423 10 18336549309071906851
23557571 272 17059490721164787643
23598291 2 18267316326040839044
2748010 2 18341891832066596241
3071541 37 18335702775339186556
353137 74 18341906224169812705
53812654 25 17845920875645302007
57096353 35 18343023328247273517
7364860 26 18412545397184961386
8030462 33 18411427202096019865
81539 233 18041560342582084852
90316 7 17396692091672832730

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.15
2.17
0.96
3.77
0.34
-0.11
0.23
-1.55
-2.39
0.3
-0.04
-0.09
-0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
592.071

>  <PUBCHEM_SHAPE_VOLUME>
160.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
