17873337
  -OEChem-06042102493D

 32 34  0     1  0  0  0  0  0999 V2000
   -0.1615   -0.9363   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    2.7146    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    2.2501    0.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    1.9103   -0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797   -2.8141    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    0.1187   -0.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9025    1.8097   -0.1667 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7588    0.5749   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.4661    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.7045   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.2109   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    0.6904   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -1.8386    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.4439   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -1.7077    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.9015    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    0.1757   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -1.2057    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -0.1283   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -0.8190    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    0.1546   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    2.2914   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -2.8241    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -0.3505   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.2023    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    0.7161   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    3.5443    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -1.7408    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    0.1734   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386   -1.0549    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    1.7910   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -3.6027    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  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 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17873337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.08
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
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 0.48
7 0.48
8 -0.14
9 0.45

> <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 8 9 10 rings
6 11 16 17 18 19 20 rings
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
39

> <PUBCHEM_CONFORMER_ID>
0110B9B900000001

> <PUBCHEM_MMFF94_ENERGY>
52.7588

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339360868005288404
11471102 20 18410853299770258988
11543360 7 16298398962681404798
11796584 16 17603579721048701835
12032990 46 18408887304350138918
12236239 1 17489873773844553927
12553582 1 18272649056277764550
13134695 92 18343294885991698621
13140716 1 17909544296480792448
13533116 47 18341334483172515787
13544653 18 18409451371121579879
14386348 63 18113620118627104907
14790565 3 17760657266521767396
14866123 147 17618222806327235955
15196674 1 18410575059120290909
15219456 202 18187644743172316679
15375358 24 18114460149552453043
15375462 189 18201720682056165425
15961568 22 16298954280894634772
16945 1 18342451599433407352
1813 80 17988655051177848478
18186145 218 17603863378026651151
18222031 100 17989485208121335831
193927 3 18340495443704423294
19784866 140 18270419229964989934
200 152 18342734096617524839
20645477 70 18410006637188890551
21041028 32 18271248222502945289
21065201 7 16950277408399789123
21267235 1 18411989031284808918
21279426 13 18263076618305701205
221357 26 18335692833223165237
221490 88 18335986385162543726
23175994 123 18408605838480061301
23559900 14 18113896052589562574
25147074 1 18269008504896649600
26918003 58 18260263044895500715
2748010 2 18268983203207177908
2871803 45 18260546693120394802
312423 11 18269287789312945142
3323516 105 18187646929152544883
33824 294 18337670914396406248
34934 24 18271238447452466918
465052 167 18272375291084264215
4921388 177 16153438259423370723
5104073 3 18339922619283202209
77492 1 17346603027757269509
9709674 26 18113903818381343099

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
9.38
2.42
0.89
4.96
0.43
0
-4.05
0.37
-2.66
-0.47
0.86
0.02
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.087

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
