8561
 OpenBabel05082101303D

 48 48  0  0  0  0  0  0  0  0999 V2000
    1.7197    0.3835   -0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.2021    0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -0.2350   -2.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -1.8492    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    2.3149   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    2.4067   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    2.6798   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    1.4800   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    3.3261    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686    1.6190    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    1.6546   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961    0.6522    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6195    2.9479    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2705    2.5408    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.7553   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -2.2087    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.4686   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -1.4381    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -2.5153   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -3.4223    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -3.7287    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -4.1822    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    1.3181    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    2.2732   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    3.1322    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    2.9774   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    3.6697   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    2.7300    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    2.0699   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    0.8192   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    3.3834    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    4.3240    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    1.0474    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    0.9077   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.5874   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    1.9773   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    0.0476    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    1.3075    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764    3.6856    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357    2.9103    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    1.9687    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791    1.9572    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178    3.1255   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428    3.2359    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -2.1765   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -3.7869    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -4.3208    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -5.1269    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  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 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8561

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.28
12 0.28
15 0.09
16 0.09
17 0.63
18 0.63
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
3 -0.57
4 -0.57
45 0.15
46 0.15
47 0.15
48 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
6 15 16 19 20 21 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
0000217100000010

>  <PUBCHEM_MMFF94_ENERGY>
42.1142

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11135609 127 18124021348925431749
11582403 64 17917425475437679476
11725454 13 17559401460019418044
12107183 9 18335126640665108800
12293681 160 17759842193788403494
12788726 201 17322967006457073200
13134695 92 17829616054619031015
13955234 65 18264777549961787953
17780758 139 17689417701251527528
17980427 23 18126825137049314455
21304303 282 18126833018245529831
21650355 55 17329431056712450986
23419403 2 17534610521770293047
23559900 14 18119251667161450939
3286 77 17754187379742593813
4938544 92 18052248798828952976
57124632 79 18336825295170635985
6371380 46 18413111671986817508
67856867 119 18267021661931809761
7471813 234 17979631235169697909
84936 182 18410582768633904167
90316 7 17185329071286980906
9981440 41 18336264664667820995

>  <PUBCHEM_SHAPE_MULTIPOLES>
429.27
9.43
6.1
1.33
8.38
3.29
-0.27
-16.13
3.39
-5.69
1.92
-0.91
-0.29
1.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
857.712

>  <PUBCHEM_SHAPE_VOLUME>
253.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
