54717627
  -OEChem-05122405553D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.9167   -1.8449   -1.2528 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.6802   -1.0794    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    2.9120   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    2.4577    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.4764    0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -2.6685   -1.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    1.4119   -0.7881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    0.4995    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -3.4599   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.1719   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -0.6377    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    0.9665    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -0.2003    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    1.8484   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -0.2595   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -1.8593    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    1.4032    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    2.2513   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -1.4724   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -2.2727    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    0.5937    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -0.3931   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    1.7048    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839   -0.2687   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    1.8293    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468    0.8425    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.3317   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -2.5320    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    3.1685   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    2.5385   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.7037   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -1.7889   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -3.2198    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -0.3230   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    2.5135    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -1.3283    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553   -1.0175   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629    2.6940    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264    0.9398    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -3.0861    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -4.2622    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 34  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54717627

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
42
45
38
26
5
18
61
51
31
4
44
12
56
50
24
10
62
63
8
32
39
19
2
43
15
27
59
41
35
47
21
13
11
30
20
33
28
64
16
36
7
14
55
40
34
23
3
25
53
49
37
48
9
29
52
58
60
46
57
22
17
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 0.49
10 0.12
11 0.03
12 0.03
13 0.05
14 0.62
15 -0.15
16 -0.15
17 0.62
18 0.3
19 -0.15
2 -0.53
20 -0.15
21 0.12
22 0.06
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.37
35 0.15
36 0.45
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.36
41 0.36
5 0.05
6 -0.5
7 -0.48
8 -0.55
9 -0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
1 8 donor
6 10 11 15 16 19 20 rings
6 21 22 23 24 25 26 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0342ECBB00000001

> <PUBCHEM_MMFF94_ENERGY>
84.7522

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18343303699327952095
10622 236 18270099327674152895
11578080 2 17773869981866860328
11796584 16 17989210334804504902
12236239 1 18339928125431586872
12553582 1 18188758462209114162
12633257 1 18411136905219644903
12788726 201 18130520646911284656
13167823 11 18410014333833347853
13726171 33 17629506312379300512
14117953 113 18050281462312425982
14289585 56 17604144818337604268
15250474 111 18340762740630080231
15537594 2 18340498875387976191
17349148 13 18060700572279264125
17357779 13 16878226372803393860
20511986 3 18411407410876508128
20600515 1 17418373571556026121
20612939 158 18113904853020126908
20775438 99 16475109414088316599
21033648 29 15864064382087690351
21267235 1 18336555914657729089
21634736 98 18336824311458958208
21703447 108 17484224620329186289
21781055 127 17273721779267326049
221357 26 17894909586082523733
22393880 68 18198072558732110948
23557571 272 17059783191674864888
23559900 14 17988632012968277464
24771293 8 18336823183128206352
3004659 81 18410011014055593718
338550 245 18340489954435460694
3411729 13 17130973417289139816
3680242 22 18338524014760153723
46194498 28 16950569895466880148
463206 1 18334298686385124666
469060 322 14346357995371707195
5104073 3 18272936041971972529
559249 180 18340767027476452393
633830 44 17676489462119831888
9981440 41 17543912764115649976

> <PUBCHEM_SHAPE_MULTIPOLES>
494.63
12.14
3.32
1.23
1.45
1.02
-0.19
2.12
-1.06
0.18
-0.66
-0.05
0.04
-3.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.983

> <PUBCHEM_SHAPE_VOLUME>
274.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$