166527
 OpenBabel05082101313D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.2181   -1.0934   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.3974    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.9816   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -1.2281   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    1.5351   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -0.5590    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837    0.9654    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -0.3865    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -1.1581   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.4363   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -1.1717    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.9488   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.5048    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    1.6157    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685    0.8887    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.2816    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    0.9683   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    1.6915    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -2.2342    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -1.3814   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    1.2876   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    2.6292   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   -0.9517    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185   -0.8378   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    1.2475    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836    1.4059    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.5816   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -0.2379    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -2.1490    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -1.3310   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -2.2571   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    1.5702   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -1.0707    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    2.7011    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    1.4080    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166527

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 0.28
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 10 11 12 13 14 15 rings
6 2 3 4 5 6 7 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>
1

>  <PUBCHEM_CONFORMER_ID>
00028A7F0000000E

>  <PUBCHEM_MMFF94_ENERGY>
37.8633

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335416847093397813
10354089 29 18408324397820903880
12107183 9 17687177595604608674
12507557 5 18343018899840624665
12596602 18 15791737428986421868
13081056 2 18410576184222277004
13167823 11 18409163320344645874
13675066 3 18113623373785021335
14123238 8 18410575101848235843
14251718 22 10519979365967760642
14251764 18 18259699017749001722
14252887 29 13767921300439776978
14341114 176 18335426759297544648
15188451 53 16298954285395271267
15196674 1 18410573989499484308
15239154 128 18412265038462053625
15501527 16 18413389847341656113
18186145 218 18113613473996232358
18522853 276 18413390933973708729
19433438 28 18259705601227127617
19489759 90 16515680040406220037
200 152 17917709102329914563
20645477 56 18335986385310308375
20645477 70 17846506885500019982
21065198 57 18408041814357840258
212847 35 18342458153833056608
21652331 79 18409166618984764357
22646028 1 12035450549267892531
22854114 59 18409168813607258711
23402539 116 18409722972142556959
23402655 69 18202282520103511724
23559900 14 18200031733818355390
351380 180 18335137600481923217
3545911 37 18413110558719446942
42 15 18113900455168437206
4214541 1 18410011031135158139
42788 4 18412826888771932906
465052 167 12035738599660380601
5104073 3 18409166610267950739
542803 24 17632579348551754355
7495541 125 17631729499194290675
77779 3 18410012139004774314
90127 26 18335149686794246346

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
12.51
1.61
0.71
0.84
0.28
0
2.15
-1.66
0.03
0.09
0.19
0.04
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
618.716

>  <PUBCHEM_SHAPE_VOLUME>
174

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
