56507613
  -OEChem-04192418323D

 41 43  0     0  0  0  0  0  0999 V2000
   -2.1454   -1.2500    0.0101 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    1.2524   -0.0285 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    2.6685    1.0662 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    2.6385   -1.1076 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -0.9521    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.9624    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    3.6562   -0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320   -0.7487    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572   -2.0269   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726    0.4651   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -2.3814    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    0.1419   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -1.1596   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.0785   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    0.4565    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818    2.5019   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    0.2645    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.1936    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.8262    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -0.5768    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    1.8390   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -1.2388   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400   -1.2422    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -2.5666   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677   -2.5699    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -3.2321    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5849   -0.9012    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6800   -0.5491    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310   -1.8834   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8160   -2.8641   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    1.2951    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395    0.7884   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908   -2.8073    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -3.1459   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863    1.9789    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    2.2565    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -0.7333   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -0.7393    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -3.0822   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -3.0882    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -4.2659    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56507613

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.18
11 0.18
12 -0.18
13 -0.14
14 0.02
15 0.1
16 0.54
17 0.62
18 -0.14
19 -0.17
2 -0.34
20 0.03
21 1.16
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.34
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
5 -0.57
6 -0.49
7 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 donor
1 7 acceptor
5 1 12 13 14 15 rings
6 20 22 23 24 25 26 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
035E3CDD00000001

> <PUBCHEM_MMFF94_ENERGY>
57.8523

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18409450314528171253
11405975 8 18339362946374145809
12107183 9 17976819779130830873
12730499 353 18341055228419337072
13073987 5 18410291376356407912
13167823 11 18409727339923953611
13533116 47 18411419518399644347
14341114 176 18408609158431797669
14347332 77 18410007707331858383
15183329 4 18411983542564537323
15196674 1 18410855469261597231
15250474 111 18200017573110993687
16992610 120 18047476914597276780
17492 89 18412262805063436838
17844677 252 18337958895953197249
17857418 61 18409727344435406651
1813 80 17240202140475228533
18335252 98 18262243343253302275
19958102 18 18114169806085786383
20645477 70 18410856551535483038
21065198 57 18338797805987169501
21279426 13 18335415730496788015
220451 1 18272377520403996199
23081809 10 17917992785436806047
23522609 53 18128002830541909729
23559900 14 18200029513314494822
239999 70 18413111662990701118
25222932 49 18057323005428559431
3004659 81 18410014321112138694
4073 2 18187932849341519667
4214541 1 18338516331332439489
44062 13 18266741277428250095
5104073 3 18343019952355493513
5309563 4 17329431056544691915
59755656 215 18336831991303660268
7970288 3 17978228262628441342
960060 61 17676779694825262814
9709674 26 18335425685445243386

> <PUBCHEM_SHAPE_MULTIPOLES>
501.26
15.76
3.68
0.91
10.37
0.9
0
-4.77
-0.06
-2
0.06
-1.12
-0.28
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1071.748

> <PUBCHEM_SHAPE_VOLUME>
278.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$