8651
  -OEChem-04252408523D

 26 27  0     0  0  0  0  0  0999 V2000
    0.6114    1.9754    1.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    1.9719   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.2990    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.3123   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.1955    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138    1.1820   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -0.5496   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -0.5317    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.3350    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    0.3222   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506   -1.3942   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -1.3659    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.5096    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   -0.5120   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -1.3742   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -1.3561    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -0.5901   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -0.5656    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    1.0013    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    0.9717   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -2.0671   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -2.0230    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.4942    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -0.5047   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -2.0316   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -2.0055    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
14
12
10
11
13
7
6
8
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.09
4 0.09
5 0.48
6 0.48
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 7 9 11 13 15 rings
6 4 8 10 12 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>
1

> <PUBCHEM_CONFORMER_ID>
000021CB00000001

> <PUBCHEM_MMFF94_ENERGY>
44.034

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17385728014722495149
10618630 7 18412268319843318126
10751810 167 16515401880785669619
11127187 94 17749108894152429655
11471102 22 17846777403851030024
11543360 7 16950573194107238446
11582403 64 16104920091949304033
12251169 10 15769776853174312291
12363563 72 18408890637149801991
12892183 10 15769780138819382754
13296908 3 18410573985151496615
13544653 18 18344148081249881926
14115302 16 17167861963095399615
14252887 29 17847063272722008110
14386348 63 18410573989452056971
15375358 24 18410845568823786347
15375462 478 16343988000645507713
15422964 175 18059861606257573902
16752209 62 17096347515502104389
16945 1 17988363783533433521
17834072 14 18410569587104946531
18186145 218 12179846099934537250
19141452 34 18342176700542484311
19862831 5 15647052668117093539
200 152 17417801842931394535
20201158 50 18411135818492782650
20279233 1 18410572889940351235
20281407 28 18408888425331165922
20281475 54 18410582781244486343
20374829 77 18259979375369888835
20645476 183 15213293141064282915
20645477 70 18269824458382613871
20671657 53 17967255295126774628
20871999 31 17530966882307347871
21061003 4 17989485208327012000
21069387 34 18199741613388586567
21119208 17 15647049356692208971
22721475 48 18410581686027845346
23382010 3 14274027683151370825
23402539 116 17676759890677754836
23403322 49 18334012752863647842
23557571 272 18187072932749401964
23559900 14 18113607959822441024
276578 36 12247685954610060996
3082319 5 15646774504565631247
3729539 64 17979096078272312284
4028521 119 7925916971661438551
474 4 15911328070871866730
7097593 13 14404905735145398254
7364860 26 17900267703939869733
77492 1 15769768091446446112
81228 2 18265057924852351081
83771 10 18202567258986309396

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.49
1.73
1.33
0.06
0.41
0
-4.22
-0.03
-0.03
0.01
0.03
0.05
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.583

> <PUBCHEM_SHAPE_VOLUME>
172.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$