442410
  -OEChem-12272222503D

 32 34  0     1  0  0  0  0  0999 V2000
    0.3361    0.8043    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -2.6992   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -3.0122    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    2.6699   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9000    1.0519    0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -0.3074   -0.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0832   -1.5907    0.3316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9069    0.0571   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -1.8790    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.6928    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    0.5793    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    0.1738   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    0.2730    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -0.8392    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    1.7098    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    1.5665   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    0.2945   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856    0.5081   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.6073    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898    0.7250    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -0.4361   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -1.5021    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    0.0076   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    0.1974    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -1.8207    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    2.7006    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -3.4617    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    0.1799   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    0.5966   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    0.7776    2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.4643   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307    1.0897   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 19  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442410

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.09
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.08
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.53
5 -0.53
6 0.42
7 0.34
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
162

> <PUBCHEM_CONFORMER_ID>
0006C02A00000001

> <PUBCHEM_MMFF94_ENERGY>
53.0845

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762056536897173370
10493431 412 18337392763466192604
11471102 20 18410292484768959574
11543360 7 15984821592535626544
11796584 16 14692572100397245580
12107183 9 17478336336167320121
12236239 1 17846777374050074453
12390115 104 18122359118723127556
12403259 415 18040149587385463133
12644460 14 18261108522229848634
12730499 353 18334583425479244003
13009979 54 17342659955194959778
13140716 1 18336543915131241746
13583140 156 16154527896415151548
13631057 29 18055624260670702383
13955234 65 18335983056405173498
14848178 96 18199180870737703656
15196674 1 18410292553319832626
15309172 13 18407760330785783791
15342168 16 18408889559366270589
15375358 24 17894629236492317097
15475509 35 16443623463590097394
16945 1 18410290268719068974
17834072 32 18264209299892479700
1813 80 17555181246429524822
18186145 218 18412265043062781332
19784866 34 18341046414904066840
19862831 5 17703788115608300125
20157964 124 18338515245222639405
204376 136 18408886269199541582
20645477 70 18336542716234037622
21033648 29 17822276981638371677
22079108 93 18341613763178039651
2255824 54 18270117885884771582
22854114 59 18260831496875997497
231179 274 18040992930036336676
23402539 116 18060696199643828188
23402655 69 18201716288520938700
23559900 14 16444189699220067739
25 1 18410290320116069854
25147074 1 18267004206937052298
2748010 2 18265341784105265918
335352 9 18410857664448750350
33824 294 18335421231590433722
34797466 226 14979671147524130545
42630746 31 18412545375214441103
4340502 62 18336557057942086067
474 4 18413108368064657952
5104073 3 18262510524488830776
602551 16 16081382880992533729
633830 44 18272941496163453181
77492 1 17774996839683401103
8272917 22 18341333271448347799
9981440 41 16551398993625572968
9999458 23 18259988154599605070

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.13
2.34
0.93
5.25
1.14
-0.04
-6.14
0.2
-2.68
0.06
1.04
-0.1
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.113

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$