25172438
  -OEChem-12282220243D

 35 37  0     0  0  0  0  0  0999 V2000
    0.9096    2.5228    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    2.2946    0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -2.1236   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8189   -0.6963   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    0.3321    0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    0.0340    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -0.1139    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -1.1235   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -1.4136   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    1.2790    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -2.3862   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -2.5291   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.9677    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.0129   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -1.5917   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    1.3748    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    0.2282    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -0.5038    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    0.7765    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    3.2197   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434    0.4653    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -3.2996   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -3.5309   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -2.5920   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    2.3464    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    1.6472    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    2.8445    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -2.8512    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    4.0983   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    2.5865   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096    3.5808   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.2698    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6836    0.1249    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    1.1285   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    0.9839    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  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 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  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 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 18 19  2  0  0  0  0
 19 26  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25172438

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.08
14 0.08
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.53
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
28 0.45
3 -0.53
32 0.45
4 -0.36
5 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
66

> <PUBCHEM_CONFORMER_ID>
018019D600000001

> <PUBCHEM_MMFF94_ENERGY>
114.4554

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834959672519826479
10906281 52 18338254715936066641
10967382 1 18411136956722302642
1100329 8 18266740362257168816
11471102 20 18411415111947782391
11578080 2 16952805043671500143
11680986 33 18337396057526650387
12011746 2 18411140238008576454
12236239 1 17775565326255920275
12403259 226 18195242213949041790
12838862 33 18339341042146554448
13140716 1 18194680603545187387
13862211 1 18411412912544978499
14790565 3 18410865377298085577
15099037 51 18411136969607152687
15196674 1 18339643343345421139
15442244 35 18340206276446202874
15536298 74 18272088300904990091
1601671 61 18409730668322901045
16945 1 18194684993408159786
19591789 44 18267304235845245718
200 152 18059851766772367603
20510252 161 18272652299046748872
20642791 178 17827363486170139364
20739085 24 18193582019868068449
20905425 154 18052258388772908878
21029758 11 18342173362693271945
21267235 1 18411709767878619442
21279426 13 18266176120040935077
21421861 104 17826229597101387027
221490 88 18191593158078890203
22182313 1 18263906796317947076
23184049 59 18412829096548588363
2334 1 18411136931163411002
23402539 116 18343293794927359886
23463225 33 18409729551963810898
23559900 14 18271523199853279752
238 59 13377478574849405998
2748010 2 18411416181310067678
2871803 45 18337107869621537911
335352 9 18411418431598682974
34934 24 18339355370579291202
350125 39 18411139121370313928
474 4 18410013269119178555
5104073 3 18412263900353769395
5939293 188 18339920523560778472
59755656 215 18411422769980265374
69090 78 18343298193121739175
7364860 26 18268992162261212784
7832392 63 18268987764357042014
9709674 26 18339083807891695207
9981440 41 17257084295063811048

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
8.11
2.99
0.65
4.99
0.87
0.04
-0.44
-0.38
-1.1
0.45
-0.02
0.14
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.309

> <PUBCHEM_SHAPE_VOLUME>
211.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$