71587819
 OpenBabel05082101323D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.5751    0.6758   -0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -0.1399    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    1.7971    0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -2.1132   -1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -0.3109   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    0.5735    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -0.0263   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0519    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    0.8579    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    0.1996   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -1.0898    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -1.5088   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    2.7649   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -2.2271    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -1.5049    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -0.9734   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    2.4706    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    2.2607    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    0.8709    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    0.7610   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.6305   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.4627    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -1.9569    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.4492    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.3839   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    3.8367   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    2.6482   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -3.3056   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -1.9308    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587819

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
39
43
40
42
47
25
21
37
27
10
50
31
44
38
48
46
30
41
19
36
16
32
13
23
15
26
33
34
49
11
14
6
12
22
24
9
2
29
45
7
35
4
20
17
18
28
5
3
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
12 0.54
14 -0.14
15 -0.07
2 -0.15
28 0.15
29 0.15
3 -0.57
4 -0.57
5 0.06
6 -0.06
7 0.09
8 0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 10 11 hydrophobe
6 2 6 7 12 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>
3

>  <PUBCHEM_CONFORMER_ID>
044457EB00000027

>  <PUBCHEM_MMFF94_ENERGY>
42.1902

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18342176609583124306
12011746 2 18338232670006398390
12251169 10 18410573963893055091
12382932 28 17908702834703327418
12423570 1 18045750585495587532
12696612 119 18341335487450888810
14617773 55 17698424856628037678
15775835 57 17561072627156446035
16945 1 18411425011451864715
17841504 4 18337107865247430026
17990270 104 18338799996399475938
20201158 50 18336825295412949827
20559304 39 18341612603109829024
20645477 70 18335977636657176655
21501502 16 18339648836936023673
2334 1 17908136938523770598
23388829 49 18272638035439058165
2748010 2 18125429813954250366
528862 383 18409161147307023624
7364860 26 18411421726113080652
81228 2 17403183599295359224
8809292 202 17689439282602209946

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.22
4.83
2.73
1
3.46
0.53
-0.05
0.25
-0.59
-2.11
0.3
0.18
-0.06
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
580.435

>  <PUBCHEM_SHAPE_VOLUME>
165

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
