68049654
  -OEChem-04252404173D

 43 45  0     0  0  0  0  0  0999 V2000
   -0.2507   -0.6716    2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    2.7969   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    2.1981   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    1.0446    0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    0.7314    1.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.5905    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.0465    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.2940    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    2.5605   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    2.1674    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.8360    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -0.4478    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -1.1267    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    3.6272   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -0.0605   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -2.3945    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.7999    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -0.8626   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -1.0254   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -3.3980   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -2.7648   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -1.8659   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    4.1290   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -2.3776   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -3.1337   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    1.4460    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    0.1934    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -0.4882    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.6197    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    4.1879   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.9876   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -2.6196    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -2.1245    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    0.1142   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -0.7241   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -4.3855   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -3.8178   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -1.6611   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4891   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    5.0026   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    3.4041   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809   -3.1290   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -3.9153   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 24  2  0  0  0  0
 19 35  1  0  0  0  0
 20 25  2  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68049654

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
18
21
16
10
15
2
9
22
14
12
19
17
11
7
8
3
13
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.62
11 0.62
12 -0.14
13 -0.14
14 -0.29
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 0.14
24 -0.15
25 -0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.42
42 0.15
43 0.15
5 -0.42
6 0.44
7 0.44
8 0.69
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
6 12 15 17 19 21 24 rings
6 13 16 18 20 22 25 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
040E5AF600000001

> <PUBCHEM_MMFF94_ENERGY>
65.2949

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11069576 57 18057871644746187927
11477941 20 17831620550833089558
11578080 2 17844791621448415808
116883 192 18338786845568344121
12156800 1 14528371969923776671
12160290 23 17684080288624705904
12553582 1 18335426720516537715
13383661 66 16614236156194061598
13583140 156 16414895505299418473
14659021 117 18047464531309295898
14863182 85 17982723379198575496
15210252 30 18186801361734823158
15475509 8 18195523697959032917
15664445 248 18334844035188053176
17357779 13 18201142274584342711
17492 54 18117572919085151852
17818456 19 17917160386267670401
1813 80 18409449163629592179
19141452 34 18057045705386595137
20775438 99 17833222564053097749
20775530 9 18202562860850868119
21344244 181 17405129743619770181
21421566 26 18122922931674487468
21731228 192 9871451107100424320
21864079 5 12180107766844345315
23559900 14 18339911736252635841
238 59 17973169709879959536
25222932 49 15909922972363463903
26353 1 18186522072717202684
3493558 16 11250399577690794723
4280585 95 18336817620417291586
46194498 28 18116420639310160535
463206 1 17626931321109804335
5262128 65 18334008423784130761
6913067 236 18340475700240572922

> <PUBCHEM_SHAPE_MULTIPOLES>
486.92
7.63
5.08
1.63
3.38
2.61
-0.13
-7.24
3.25
-2.83
2.67
0.05
-0.08
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.719

> <PUBCHEM_SHAPE_VOLUME>
263.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$