11078239
 OpenBabel05082101313D

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.6753   -0.8950    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.8558   -2.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.2585    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    1.6054    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -2.0780   -0.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    1.2217   -0.5722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    0.6722    1.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -0.7577   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -1.2027    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.1634   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -2.3757    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -1.1007    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -1.2455   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -0.1938   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -3.0644   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -0.0246   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    0.2515   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    0.2371   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    0.8147    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    0.7932   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.1848    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    1.3658   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    1.9435    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    1.1952    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261    2.2190   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997    0.8864   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -3.3899    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -2.0999    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -1.4993   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.1512   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -2.9966   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -4.0642   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -2.8635   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -0.4223   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    0.6532    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756    1.6005   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943    0.6457    2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    1.5800   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    2.6051    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640    3.0970   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 19 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11078239

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 -0.15
11 -0.3
12 0.6
13 0.2
14 -0.11
15 0.26
16 -0.14
17 0.03
18 -0.15
19 -0.15
2 -0.57
20 0.62
21 0.62
22 -0.15
23 -0.15
24 0.69
25 -0.15
26 0.15
27 0.15
3 -0.57
30 0.15
34 0.15
35 0.15
36 0.37
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
5 0.05
6 -0.49
7 -0.49
8 -0.2
9 -0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 donor
5 5 8 9 10 11 rings
6 16 18 19 22 23 25 rings
6 6 7 17 20 21 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
00A90A5F0000002B

>  <PUBCHEM_MMFF94_ENERGY>
80.8044

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.787

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16805609182959923892
10319926 262 15719662144410289826
10498660 4 18340763840911282208
10670039 82 17846225406180849800
10753850 27 8790881865668867777
11796584 16 13470392358108725374
12236239 1 17775281626179993869
12390115 104 18411985796752558646
12403259 118 16950280719476514686
12596602 18 17822014168726910169
12892183 10 16371285511572864323
12969540 114 18410288107991667286
13540713 5 18265308721194612794
13583140 156 16660912336010744967
13782708 43 11098395050948300360
13862211 1 8790882973496324840
13955234 65 18115866292071277290
1420 369 8790889592562875152
14341114 328 15213020458012142844
14790565 3 18270403784683007032
14840074 17 18409452474902294829
14848178 5 10879997960720838444
15183329 4 15339126714750156976
15188451 53 12685092600793189889
15575132 122 18271810064729863841
17857418 61 8070028874182005100
17870717 6 14261350258770667805
18222031 100 11743844673094050706
19377110 9 16443346511303547738
19784866 140 10807933752100926447
19784866 240 11815902262293874410
19958102 18 13470690330039125117
204376 136 18410570648410833231
21033648 29 17386284290639779269
21315764 119 15338846330458204313
21756936 100 18131632305075429099
22061861 79 12319733661411909056
22079108 93 16732707159865519786
22224240 67 18187089442951431659
23536364 44 11527675129048537619
23559900 14 13829834821158033579
25122255 55 10879993575227134388
2838139 119 18341605989018520280
3004659 81 12175901056862433192
3014063 24 11097857414540124192
312425 54 13912593919041037396
3472631 163 18341333383481455644
350125 39 18266458887766183415
3680242 22 18041267843031461080
38570 142 17489038071713419163
4340502 62 16443348650281443128
44062 13 13470395695356791317
5104073 3 16298940940367710897
543368 44 18201433718069299348
59682541 52 15195289672961965980
59755656 520 18273216378898640663
6034566 193 18334856155570328182
7237137 82 18270671103737615279
960060 61 16200436884132035956

>  <PUBCHEM_SHAPE_MULTIPOLES>
476.07
16.02
2.36
1.68
5.8
1.12
0.19
-13.89
0.66
0.3
0
-1.06
-0.43
-0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1042.02

>  <PUBCHEM_SHAPE_VOLUME>
255.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
