56593040
  -OEChem-04192416193D

 37 39  0     0  0  0  0  0  0999 V2000
    6.5539    1.8846    0.3289 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    1.0790    1.5463 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616   -0.2674    0.6981 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    2.6797   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -1.9453    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    0.6981   -0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    0.3346    0.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -1.3806   -0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -0.5003   -0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -2.6947   -0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    1.3982   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    0.7932    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    2.2021   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    1.5914    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -1.0316    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.3030   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.7900   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -2.6322   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -1.5634    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    0.4833   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -1.0636   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.9833   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    0.2098   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142    0.8348    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    0.9812   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    2.0427    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779    1.4305    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -0.0513    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    1.5973   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    3.0690   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919    2.0091    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810    0.9666   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -3.5450   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -2.5561    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    1.1060   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -1.6784    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    1.9753   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593040

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
40
29
33
8
41
44
45
9
14
39
16
18
5
25
27
23
31
43
4
36
15
7
12
38
24
21
34
17
11
30
19
22
26
37
28
13
10
42
32
3
35
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
10 -0.71
11 0.3
12 0.3
13 0.28
14 0.28
15 0.64
16 0.23
17 0.05
18 0.14
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 1.3
3 -0.34
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.56
5 -0.57
6 -0.36
7 -0.66
8 0.83
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
5 8 9 10 16 18 rings
6 17 19 20 21 22 23 rings
6 4 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
035F8A9000000001

> <PUBCHEM_MMFF94_ENERGY>
69.2764

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113907065060029729
10411042 1 17762902465472177295
11089746 13 17775277271083142688
12107183 9 18117550735104957538
12390115 104 18342189851315301279
12403259 118 18040726878656522717
12403259 415 18343030968804240823
12422481 6 17895747405589837590
12596602 18 16009040513659750097
12633257 1 16008759021328661819
12760667 363 8718819891307623397
12969540 114 16917347056438079198
13073987 5 18335702753780584347
13103583 49 16370731430526293169
13288520 33 8790886276916843795
14123256 34 8430309156227405513
14251764 30 12251908096097841253
14466204 15 18408321111912673960
14790565 3 18117567438638817196
14950920 106 16298681576257043377
14951699 99 18266457797193176072
15188451 53 15430617155213367569
15238133 3 18187092767050267100
16079462 125 17846494859649047960
17780758 139 12829487026626588831
1813 80 16515682243756527198
18927931 339 9079114471325389681
193927 3 8214140776301768562
20281389 69 18408887325787948224
20621476 21 11602816865881544384
21033648 29 18059282258198073162
21196832 93 11958858594878788596
21279426 13 18272377438746850830
21307412 95 9943511983327466289
21315764 268 18268987768414729992
21421861 104 17749940056640439554
21859007 373 17825380787173228100
23522609 53 17458928001922237140
23559900 14 18060144206943484246
2748736 6 18341327803923825169
2838139 119 18273206478471365957
2916195 48 18201719582554976898
33382 64 13479126879134139008
3459 39 18341034281589632160
5104073 3 18333734589370059035
5385378 56 18267030461850366059
5969126 39 18128528461677476927
6327066 14 18337667517409987621
636775 72 18052817242119437792
7226269 152 18273216400072718832
7808743 9 18410572894583335443
7970288 3 8213841666670194281
9981440 41 18334583430117486411
9995097 60 18410858716167494910

> <PUBCHEM_SHAPE_MULTIPOLES>
434.56
15.79
2.66
1
8.05
0.62
-0.11
-11.41
-4.41
-2.69
0.22
0.07
-0.38
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.229

> <PUBCHEM_SHAPE_VOLUME>
239.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$