362065
  -OEChem-05241309433D

 43 47  0     1  0  0  0  0  0999 V2000
    0.7218    1.5058    0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    2.6329    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    1.9647   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    0.1370    0.7067 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8825   -0.1060    2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -0.0619   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    0.3017    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -0.6356    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    0.0240    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    0.2259    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.0889   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.2601   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    1.5988    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -2.0059    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -0.2312    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -1.6367    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -0.3039   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -0.3881   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -2.5019    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.0091    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.6045   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223   -2.1565   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.0668   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162   -1.3112   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    2.6164   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -1.1714    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.4545    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -0.2936    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    1.3680    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -0.3126   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -2.6884    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932   -0.4038   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -0.5484   -3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -3.5811    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801    0.0054   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    0.9405    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813   -0.8392    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -3.2321   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    0.7170   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042   -1.7300   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    2.5605   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    2.1661   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    3.6729   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
362065

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.09
11 -0.14
12 -0.15
13 0.63
14 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.28
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 0.57
40 0.15
6 -0.14
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
5 1 4 8 10 13 rings
5 4 5 6 7 9 rings
6 15 16 21 22 23 24 rings
6 6 9 11 12 17 18 rings
6 8 10 14 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0005865100000001

> <PUBCHEM_MMFF94_ENERGY>
99.0459

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846204602244932682
10498660 4 18337670815206444189
10615611 76 17096103393439548101
10670039 82 18260269616068753078
10759866 29 17822567197052455347
11640471 11 17385736785135377846
11796584 16 18341614751274459270
12236239 1 17603581937378108386
12553582 1 18335698390800225691
13140716 1 18192988451778368995
13402501 40 17989211455664823374
13544653 18 16702032962946123778
14251757 17 17988646255000592179
14294032 229 18188487944675826957
14386348 63 17917716815912012174
14790565 3 17550963485755807417
16752209 62 18334009497378307115
17349148 13 18113336401445357210
17357779 13 17917994979273557253
19141452 34 17560804394033868751
19862831 5 17894918455300356622
20511986 3 17604137207988124428
20645477 70 16988844986473182550
20871999 31 18410864264853414237
21033648 29 17274809255800250091
21033650 10 18117017510719976636
21267235 1 18338236081028219259
21285901 2 18131362894376900030
22122407 14 15864356805295099069
22182313 1 18060132145894075333
23175994 123 17275107253669194161
23402539 116 18410852161983629830
23557571 272 18343865528352645440
23559900 14 18272093743514732174
2748010 2 17976812414005514939
3004659 81 18261674784257539826
335352 9 18411131468613772791
469060 322 18261693514482927953
474 4 16008757939355482548
5283173 99 18412544301815729272
57527295 17 17130696172622573261
59755656 215 18272087172098828679
77492 1 17530961384659583650
9709674 26 18055349399526590419
9849439 229 17759231900337034325

> <PUBCHEM_SHAPE_MULTIPOLES>
496.88
10.82
2.23
1.55
4.01
0.53
-0.32
-0.88
-2.53
-3.52
-0.14
2.21
0.08
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1139.953

> <PUBCHEM_SHAPE_VOLUME>
260.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$