71779695
  -OEChem-05122408333D

 40 42  0     0  0  0  0  0  0999 V2000
    5.2497   -1.0143    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    1.6229    1.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    0.3559   -0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.5334    0.8933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.8455   -0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    1.1700   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -0.7124    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.4245    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -0.1898    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485    0.0336   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    0.0682   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    0.8316    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -0.3571   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    2.1319    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500    0.6273   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.9859    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    1.0845    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -1.6981    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -2.4788    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256    1.3140   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -1.0686   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406    0.5962   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527   -0.5945   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    1.7195   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    1.0591   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    1.2738   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    2.9631   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    2.5506    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    1.6216    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    1.4388   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712   -0.0816   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5097    0.1019   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -2.6032    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -2.1490    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    2.3882    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -3.4703    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    2.2396    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -1.9971   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2556    0.9633   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658   -1.1539   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  2  0  0  0  0
  9 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71779695

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
2
4
15
14
6
13
16
3
12
10
8
5
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.57
11 -0.15
12 0.12
13 0.18
16 -0.15
17 0.63
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
25 0.15
26 0.37
3 -0.55
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
5 -0.63
6 0.06
7 0.09
8 0.12
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
3 6 14 15 hydrophobe
6 12 13 20 21 22 23 rings
6 4 5 9 12 13 17 rings
6 7 8 11 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0447456F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.1976

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15430040980459607396
10595046 47 18411132511721308215
10692045 39 13768471038715645664
12236239 1 18412260610551121191
12293681 160 18342739619602433979
12633257 1 13695874748404142486
12788726 201 17917148282954494937
13533116 47 18335699400228400930
13631057 29 18116432729833541683
13673619 4 14189576338242050499
13685833 64 12391513083598038468
13690498 29 18057593456131673647
13782708 43 14836395934965893757
14251764 18 8286193947093093822
14251764 30 14333410051441545676
14466204 15 12396292630711462079
14528608 73 18411136939858814716
14767858 380 18412258458730301463
14931854 50 18342174457804418093
15183329 4 18060708269103122030
15348495 7 13840275826836375532
15461852 350 13912326811199203299
16994733 274 17386278806220386653
18222031 100 16773215358998294359
18335252 98 18041003956093494979
18681886 176 17846489370148112920
20554085 129 18269822242844166994
20612939 158 18260829242118809722
21049683 271 18409728504715048821
21150785 3 16773799229832691396
21267235 1 17917989521509613671
21298829 104 18187368718330523716
21304303 64 17894354367481802533
21365058 113 15267341855277493128
21521239 73 18131356285145398670
21637258 2 14045743712017511774
2297311 6 17060619997506586481
23402539 116 18131347496934993663
23559900 14 17560509711700173201
23622692 88 7997969080941467379
25147074 1 18198061374230941043
266924 1 18270117881726525979
2767999 5 18040712593484662924
2838139 119 17023176162781124660
2916195 48 15791727495211856663
29717793 49 18201721717808149774
312425 54 11963390786720444996
335352 9 18261116249947028942
34797466 226 16702019816331059176
4340502 62 14201391677778812400
465052 167 11023820704035692168
474 4 18113904857404349218
5207 217 18335701675954302315
543368 44 18408601474840943277
67856867 119 18337099060912964482
8863177 126 13541883776957726925

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
16.69
2.01
1.29
8.27
0.56
0.04
-7.72
8.36
1.39
-0.68
-0.34
-0.17
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.743

> <PUBCHEM_SHAPE_VOLUME>
242.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$