6739916
  -OEChem-04262419283D

 31 33  0     0  0  0  0  0  0999 V2000
    0.6486    1.8197   -0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -2.5894   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    0.9096   -1.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710    0.9365    0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.4977   -0.5652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   -0.8968   -0.9666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    0.7880    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -0.5350    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.8162   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -1.3816   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    1.8236    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -0.8834    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -1.2405   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -0.6821    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    1.4913    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339    0.1524    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    0.4422   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.2135    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445    0.9838   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826   -0.6932    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    0.4498    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    2.8525    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132   -1.9115    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -0.4818   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -2.0185    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    2.2751    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -0.0750    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -2.0492    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    1.8178   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -1.0862    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    1.1772   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  3  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6739916

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
7
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 -0.05
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.14
2 -0.57
20 -0.14
21 0.54
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.57
5 -0.1
6 -0.52
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 6 donor
5 5 7 8 9 10 rings
6 14 17 18 19 20 21 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
0066D7CC00000001

> <PUBCHEM_MMFF94_ENERGY>
71.5539

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260260897876297520
10498660 4 13686028557416404171
11089746 13 17274816969698851704
12236239 1 17060335206530293391
12507557 5 18341335560961270361
12507560 40 18334293149824166095
12596602 18 17418093243424772811
12633257 1 17895477024271059185
13583140 156 17024281150919398980
13631057 29 17559377262406444295
13675066 3 18260264166045313358
14341114 176 18113337509620837432
14350574 20 9079113367149353907
14386348 63 18187647981377132791
14790565 3 17832430070253471004
15188451 53 17023471979497973835
15196674 1 18411698819964465614
16988056 13 13168467328869000435
17870717 6 11167945779521902489
1813 80 15574714690203789070
18785283 64 18043537315928980308
19784866 170 18408321094864472316
19784866 240 12829485935298713299
19784866 9 18343863325160854450
20157964 124 18201158759296247183
20739085 24 18335144219739053220
20871999 31 12247685967658609859
21033648 29 18340187644503968408
21065199 12 18333734606781672427
22122407 14 17775298170447240945
22646028 1 13406791129443112435
22854114 59 18411419531094499103
23559900 14 17896048649874386943
26918003 58 18407761439003345553
351380 3 13767925728065814641
3545911 37 18411141324809485747
4028521 119 12175626170165133501
5104073 3 18337386140473570722
542803 24 16988844981856266947
5924683 9 18265051517352002323
602551 16 16877665690249612010
633830 44 17845934143163231188
8272917 22 18131072593543472454

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
12.4
1.84
1.07
4.22
0.26
-0.01
-3.07
4.66
-1.11
-0.1
0.7
-0.02
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.427

> <PUBCHEM_SHAPE_VOLUME>
212.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$