58138527
  -OEChem-04232411593D

 31 33  0     0  0  0  0  0  0999 V2000
    1.6805   -1.7022    0.3454 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    0.1353    0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    0.5163    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    2.1183   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    0.7140   -0.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -0.7961   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -0.4709   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -0.5749    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    0.6702   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    0.2179   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -2.1250   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.0967   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -0.7777    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.7487   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    0.3062    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -1.4257   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -2.4398   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190    1.5538   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    0.9601   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634    1.4681    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    1.2562    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -2.9581   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -1.7540    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    2.7276   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -1.7001   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -3.4735   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    2.3896   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   -0.7888    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2119    0.9672    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726    1.8312   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447    2.2993    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58138527

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
1
7
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.53
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.43
4 -0.57
5 -0.57
6 0.05
7 0.33
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 4 acceptor
1 5 acceptor
5 1 5 7 8 9 rings
6 6 10 11 12 16 17 rings
6 8 9 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03771F9F00000003

> <PUBCHEM_MMFF94_ENERGY>
55.2836

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186525418554696241
10354089 29 18113339700064584592
10411042 1 17836081548601534103
11089746 13 17988635315819181000
11405975 8 18335134332454922826
11595378 159 17096070420796534140
12107183 9 18120365467639252514
12236239 1 18411417336841049018
12390115 104 18271824423100277331
12596602 18 17167584912241310209
13167823 11 18336261353406589470
13533116 47 17488744459011884870
13785724 45 17617939127895977443
14251764 18 18335419092759835234
15196674 1 18337670922996935774
15475509 35 16226609542154068986
1601671 61 18410853261801251580
17844677 252 18337678640984614356
1813 80 16588027883601480862
19784866 9 18408882919468000906
20281389 69 18335136492444073560
20621476 66 18272093768889085457
20645477 56 18411419505836274863
20645477 70 16845302592347323390
21033648 29 17631434809125235690
21236236 1 18342457084697657071
21267235 1 18336551624091414862
21421861 104 17896025560831531658
21709351 56 18336820983318214310
23402539 116 18202277030639487404
23402655 69 18411135879170743230
23559900 14 18202567242265941518
268830 7 18041829727421068652
2838139 119 18411411796396943717
293599 30 18412826867423651475
300161 21 18343860022162217962
335352 9 18410575072516889614
34797466 226 17416978411838601612
34934 24 18411978048636714482
350125 39 18339924934908870923
3545911 37 18413390925415195200
4073 2 18113903818692566794
4214541 1 18410854395113467998
4340502 62 17240771653249564819
465052 167 11097867271817005825
474 4 17749671904087550796
5104073 3 18261949760452158536
5385378 56 18270971120209312307
543358 83 18409166598063789890
559249 180 18411695491861151110
59682541 35 18339090363308748707
59755656 215 18271251521807819334
59755656 520 17312822692677061555
633830 44 18187643656762232470
77779 3 18337672022492953694
8272917 22 18411984620459072854
9709674 26 18411142475977467390

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
13.88
2.2
0.7
0.31
0.41
-0.02
-6.98
-2.2
-1.6
0.18
-0.13
-0.02
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.017

> <PUBCHEM_SHAPE_VOLUME>
215.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$