72279
  -OEChem-05112417523D

 28 30  0     0  0  0  0  0  0999 V2000
    0.1078    0.8481   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -2.8796    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959    0.4086   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -0.5559    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    0.6894   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.2803    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.0030    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.7559    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -1.5319    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.6578    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.8432   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    0.4979   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    1.7455   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.9373   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    1.2127    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.6696   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    1.4805    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    0.5393   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -2.4111    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -1.6267    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    2.8184   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    2.6463   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -1.8810   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    1.9608    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -1.4000   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    2.4210    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    0.7482   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508   -0.5260    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.16
10 -0.15
11 -0.15
12 0.08
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
27 0.15
28 0.45
3 -0.53
4 0.09
5 0.08
6 0.05
7 0.03
8 0.47
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00011A5700000001

> <PUBCHEM_MMFF94_ENERGY>
54.1733

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17688874558859626075
10498660 4 18262231110580100037
10608611 8 18341610468980555368
10646746 165 18409730660244656404
11132069 177 18335701662853090060
11578080 2 16484987310017692506
12173636 292 18409163277526445829
12236239 1 17240483619868205508
12390115 104 18198920127483591617
12403259 415 18336542729193059029
12500047 106 18410853278749129054
12916748 109 18409733945430563657
12969540 114 18262217968417316533
13081056 2 18412825772180786116
13140716 1 18119537784607262417
13544592 145 18341340998448077806
15042514 8 18263087781010534627
15196674 1 18411418431556445570
15219456 202 18343867740534946958
15375358 24 18343585148761315886
15536298 74 18342175548968515716
18186145 218 18341894035200202672
200 152 17060619988431277192
20279233 1 18272096006645940446
20510252 161 18342458110493253561
20602899 9 16200433593543996855
20645477 56 18409167735765750168
20645477 70 17418101975510017550
21033648 29 18337377280046404329
21267235 1 18410583872176774543
21524375 3 18336548222440159291
221357 26 18130787824084278200
22224240 67 18410020927647150627
23227448 37 18339641255965006836
23402539 116 18412819209744843951
23402655 69 18131350804476659788
23557571 272 18269565003587568406
23558518 356 17755298216761350608
23559900 14 18342458145496173502
3004659 81 18262246500587346158
335352 9 18410856530261009510
351380 180 18342454842001730164
3545911 37 18413109472488509316
366044 4 18408322177133167651
4028521 119 18410006620077313645
4214541 1 18411419518599961320
474 4 16806739567350863020
474229 33 18409729565138973547
495365 180 17489575793261065322
4990 188 18131355167941698268
5104073 3 18410012104702987706
633830 44 18200590276913466901
69090 78 18342736325383850118
7364860 26 18194962946512136010
77779 3 18413389830509926996
9709674 26 18342744035256575374

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
10.01
2.07
0.67
2.87
0.68
0
-3.04
0.55
-0.82
-0.15
0.23
-0.01
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.715

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$