69982815
  -OEChem-04242416083D

 28 29  0     0  0  0  0  0  0999 V2000
   -4.7543   -0.5540    0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.4768    0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664   -2.1872   -0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.1986    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.0812    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    0.8854   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    0.7720   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -1.3963    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.4257    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -1.2047   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    1.1559    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.5099    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    1.2695    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -1.0911   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    1.9430   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.1460   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    1.8202   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -2.2566    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -2.1763   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    2.0442    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -2.4465    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    1.6896   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    2.2463    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335    2.8105   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    0.2345   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -1.4511    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    3.1430    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -2.9573   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69982815

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.14
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
25 0.15
26 0.45
27 0.45
28 0.45
3 -0.53
6 -0.15
7 -0.14
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 donor
6 4 6 7 8 9 12 rings
6 5 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
25

> <PUBCHEM_CONFORMER_ID>
042BDA5F00000002

> <PUBCHEM_MMFF94_ENERGY>
49.671

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409444799610795629
10922523 26 18408041822762879335
1100329 8 16535665536034445498
11132069 177 18187641470301910917
11471102 20 18413951689557362454
11615757 297 17775292693672477361
12032990 46 18408890620212499947
12403259 415 18260547793033066453
12507560 40 18410009939986826092
12916754 54 18342744013807904539
12932764 1 17489299840863256153
13081056 2 18409167714517702037
13134695 92 17489010558158442512
13296908 3 18410575080399883591
14325111 11 18409446981617504437
14415576 193 18336830896108391084
14866123 147 16829254966631730234
15196674 1 18410012108945135085
15219456 202 18411135848478159564
15375462 6 18411139181557547132
15442244 35 18269277863601469048
15536298 74 18411982472431534080
16945 1 18266458698344179546
17804303 29 18335707074538321910
17834074 16 18409168817918271163
18186145 218 18188485774867385733
19049666 15 18408886221954856096
200 152 17846492621865662951
20279233 1 18408888464033435450
20510252 161 18410292515140036881
20528008 55 18409165549753984059
20645477 56 18333449846286972469
20645477 70 18201722834072417822
20671657 53 18128546972548159142
21267235 1 18410302405800879274
221490 88 18410301332454733178
22943178 12 18408321094489971251
23402655 69 18343016666510365197
23557571 272 17894625967764028309
23559900 14 18340482266965915386
2748010 2 18408605876549288894
3004659 81 17898018937053960654
335352 9 18193838132830449919
3545911 37 18410576222993176528
4028521 119 18187072945834166269
4214541 1 18410012104892916813
474 4 15576143059208979228
495365 180 17987498386425720912
5104073 3 18408886222187082297
5281201 14 18411421687168166460
633830 44 18337944602629155493
69090 78 18413105091495468319
7364860 26 18342459261892160922
77779 3 18411702084424486149
8809292 202 18335145241302784218
93112 12 18410573950818112638
9709674 26 18409169947531827139

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
8.07
2.13
0.71
1.6
0.41
0.01
0.41
0.38
-0.9
0.01
0.03
0.01
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.284

> <PUBCHEM_SHAPE_VOLUME>
170.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$