440995
 OpenBabel05082101313D

 45 46  0  0  1  0  0  0  0  0999 V2000
   -0.2700   -0.0492   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.8057   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.1676   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    1.6651    1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -2.0127    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -1.6773   -0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -0.1621    1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    2.6178    0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669    0.1818   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -2.9032    0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    1.9513   -0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -0.1777   -0.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8702    1.2379    0.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9474    0.0201   -0.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4655   -1.0099   -0.7634 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4791   -1.4108    0.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9935   -1.4453    0.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4682   -0.1106    0.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3694    1.2707    0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0771    1.0856   -0.0616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1369    0.7493   -0.6493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1815   -2.0066    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    1.5476   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -0.7046    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    1.9575   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    0.4955    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -1.5949   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.0108   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -2.2688    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    0.0264    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    1.9287    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    0.7073    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    1.5889   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -2.5718   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -1.5236    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.3886   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.7502   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    1.0696    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -1.5291    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -2.5579   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.9167    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332    2.6110    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099    0.2827   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -3.3720   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6934    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  1  0  0  0
 13 19  1  0  0  0  0
 13 25  1  6  0  0  0
 14 16  1  0  0  0  0
 14 26  1  1  0  0  0
 15 22  1  0  0  0  0
 15 27  1  6  0  0  0
 16 17  1  0  0  0  0
 16 28  1  6  0  0  0
 17 18  1  0  0  0  0
 17 29  1  1  0  0  0
 18 20  1  0  0  0  0
 18 30  1  1  0  0  0
 19 21  1  0  0  0  0
 19 32  1  1  0  0  0
 20 23  1  0  0  0  0
 20 31  1  1  0  0  0
 21 33  1  6  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440995

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.56
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 14 16 17 18 20 rings
6 3 12 13 15 19 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0006BAA300000038

>  <PUBCHEM_MMFF94_ENERGY>
84.1466

>  <PUBCHEM_FEATURE_SELFOVERLAP>
106.719

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059570338491638801
10906281 52 18059870454375714485
11405975 8 18410293580065202770
11578080 2 7853288644984069431
12107183 9 17835238939555260528
12173636 292 18341327808508397143
12236239 1 18411976949214523789
12403814 3 18186517683862083925
12633257 1 18114170909533353682
12788726 201 17775293716429153921
13224815 77 18410860987919941818
13533116 47 18271803489034258623
13583140 156 17489297620745206162
13631057 29 17972601270911393914
14787075 74 18047469220843610706
15196674 1 18261390091775025518
17492 89 18410858780365689902
18186145 218 18259985946696167158
19050596 39 18410569591695319480
200 152 18342166795719821023
20715895 44 17690556391107312089
21267235 1 18341056233088568191
23557571 272 17988373662016106974
23559900 14 18058444297099321190
296302 2 18187080684748016012
3545911 37 18409732880347239700
4340502 62 17458634376567129921
474 4 18259705618533805092
5104073 3 18187922919666833784
6034566 193 17098926020408998580
633830 44 18409169879091659230
9709674 26 18272935981605286919

>  <PUBCHEM_SHAPE_MULTIPOLES>
408.77
10.34
2.46
1.11
2.73
0.52
-0.01
-3.38
0.64
-0.64
-0.52
0.05
-0.11
-0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
837.738

>  <PUBCHEM_SHAPE_VOLUME>
227.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
