11044481
 OpenBabel05082101313D

 47 47  0  0  1  0  0  0  0  0999 V2000
   -1.9780   -1.2145    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -2.9250   -1.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    0.5983    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -0.2278    1.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6523    1.1806    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -0.4580    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141    1.5606   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -1.2741    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    2.9526   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -0.2977    2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    3.1116   -1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -2.0998   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -1.8897   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.6690   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -0.3369   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -1.1711   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.8117    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -0.8569   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    1.1260    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046    0.2916    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    1.7873    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -0.3507    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    1.2585    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    1.9179    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -1.4565    2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    0.2585    3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    1.5282   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    0.8363   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -1.1375   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -2.2721    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532    3.1458   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    3.7128   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    0.6110    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -1.1625    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -0.2321    3.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    3.1139   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    2.3103   -2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    4.0659   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -2.7558   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    0.1714   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -2.0645   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    1.4720    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -1.5080   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    2.0325    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    2.6794    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257    1.7244    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    1.8757    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  1  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11044481

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
12 0.71
13 -0.14
14 -0.18
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 0.28
3 -0.36
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
5 4 5 6 7 9 hydrophobe
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00A8868100000024

>  <PUBCHEM_MMFF94_ENERGY>
54.9879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 15913325798011697738
12596602 18 16298678281563453041
12892183 10 17822298954907348611
13103583 49 16153714214718324132
13402501 40 18336826386488072221
13583140 156 18261399952740272099
14468879 13 18262239894404788041
14950920 106 16733273459577135088
14957384 54 18336537253014258833
17780758 139 16588026839676449265
193927 3 10953738876774567850
20281389 69 18341894125948183152
20645477 56 18272653475662130759
21033648 144 17988922292944215236
21033648 29 18412256220767893512
21401589 2 18043255639727058089
23402539 116 16343990190936520794
2838139 119 18191860120614140085
5104073 3 18130508634811112274
90127 26 18260839180667461538
9981440 41 18041563525590896483

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
12.97
2.96
1.86
15.47
1.33
1.2
8.03
2.07
-3.41
-1.92
-2.23
-0.22
2.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
826.732

>  <PUBCHEM_SHAPE_VOLUME>
245.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
