70192479
  -OEChem-04162417563D

 39 41  0     0  0  0  0  0  0999 V2000
    5.8229    0.9878   -0.8370 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    1.7102   -1.3987 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    1.9087    0.6507 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760    0.4369   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -2.0491   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.6927    0.5232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.2173    0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    2.1144    0.6497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    1.1989    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.0516    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -0.4323    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -0.2918   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    1.3604    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -1.1232   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.8745    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    0.2725   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -0.9705   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    2.2452    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.6993    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -1.4181   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    1.0535   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -2.8258    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -2.6851    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898    1.7462   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -2.8378    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    2.3564    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -2.1040   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.5715    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    3.2486    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.8554    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943   -1.3338   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -3.8115    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -3.5621   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021    2.0708    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9215    2.4660   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3766    1.6929   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -3.6531   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -2.2366    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -3.2679    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  2  0  0  0  0
 18 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70192479

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
30
18
24
14
15
12
29
4
6
26
23
3
17
13
16
27
28
1
9
10
20
7
21
11
19
22
5
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.34
10 0.31
11 0.1
12 -0.14
13 -0.15
14 -0.15
15 0.72
16 0.08
17 0.08
18 0.16
19 -0.15
2 -0.34
20 -0.15
21 1.16
22 -0.15
23 -0.15
24 0.28
25 0.28
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.36
5 -0.36
6 -0.6
7 -0.62
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 acceptor
4 6 7 8 15 cation
6 11 12 19 20 22 23 rings
6 7 8 9 10 15 18 rings
6 9 10 13 14 16 17 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>
4

> <PUBCHEM_CONFORMER_ID>
042F0D5F00000002

> <PUBCHEM_MMFF94_ENERGY>
95.514

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410013247348929932
10616163 171 18270962336668940910
10906281 52 17987809497515504829
11135609 187 18263086689915138276
11796584 16 18131636681425597063
12107183 9 17691125929001450032
12236239 1 18334577915136254445
12553582 1 18200580527227084391
12788726 201 17774727450597261377
13167823 11 18412261709741235878
13533116 47 18339923714752900584
14251764 18 18202002119475396921
14528608 73 18408606989415317068
14790565 3 18051696538911545937
15183329 4 18201155460761552173
15196674 1 18411697690578308659
15250474 111 18339355249766650427
15537594 2 18271531978518844015
17492 89 18340487755781885918
17834072 33 18409729551773926342
17844677 252 18335707074654444317
17857418 61 18341044121222738770
18222031 100 15913323593738835672
18681886 176 18337952398475144248
20281475 54 18341891870399373273
20645477 70 18339924805980821806
21033648 29 14405183915839910441
21054139 6 18336263543966387654
21267235 1 18340773619792575762
22950370 63 18413108368497233139
235170 7 17385991875838449775
23522609 53 18129405764244838049
23559900 14 18340759373391070096
239999 70 17917714634685882244
25222932 49 18127689537619269494
3004659 81 18336826386324028490
312423 11 18270690761976397834
314194 84 18270678796108398903
329604 57 18336266846242519194
335352 9 18341889646656249525
3411729 13 16701152318847202624
4073 2 18187088381287647987
4214541 1 18339922589218384873
4280585 95 17407410131253333462
474 4 17967822665113291692
5104073 3 18343017778927916587
6328613 192 18411419467482886193
67856867 119 18408597046866609912
9709674 26 18336835195333945570

> <PUBCHEM_SHAPE_MULTIPOLES>
465.99
14.41
3.02
0.81
3.93
1.36
-0.06
1.3
-2.41
-0.11
0.28
-0.34
-0.1
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1022.014

> <PUBCHEM_SHAPE_VOLUME>
253.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$