2179708
  -OEChem-05042413543D

 32 33  0     0  0  0  0  0  0999 V2000
    1.8785    2.2446    1.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -1.5861   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -1.0680   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    1.4795   -2.3506 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0397    1.8943   -1.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282    0.5892    0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.3646   -0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    1.3049   -1.3685 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7325    0.3574    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.1669    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.9489   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -0.6508   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    0.8311    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    0.1636    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    1.3274    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -2.6668   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.4049   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -0.7202    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -0.2479   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -1.3733    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -1.1370    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    1.7802    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    0.6972    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    2.2650    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    1.5429   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -3.2663   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -3.2203   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -2.4974   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.9145    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -0.0929   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.0657    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -1.6459    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2179708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.62
11 0.62
12 0.69
13 -0.18
14 0.03
15 0.3
16 0.3
17 0.13
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.52
5 -0.52
6 -0.42
7 -0.42
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 14 17 18 19 20 21 rings
6 6 7 9 10 11 12 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0021427C00000001

> <PUBCHEM_MMFF94_ENERGY>
70.0155

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261115174965495155
11471102 20 18130791178579908410
11582403 64 16750075062554877365
11615757 297 17846502538512756251
12236239 1 16559037103635449043
12403814 3 18335699498453251987
13140716 1 17915455223857657634
13583140 156 18114164346844372658
15219456 202 18410575089095228921
15375462 189 16988848258721447114
16752209 62 16877651371266373289
16945 1 18131353020426460154
17349148 13 17774708797828568466
17357779 13 18260542372847324135
18219364 16 18342451573563175520
19049666 15 18190459363716000955
192875 21 14634868669140493687
200 152 17775566446741205395
20600515 1 17313387906447349789
20645477 70 18273210872417945790
21639500 275 18060410352711994744
22112679 90 15841546383966830905
22182313 1 18410005542462703788
23402539 116 17531515581728215763
23557571 272 18041003912230925989
23559900 14 17822289050807482026
23598288 3 16486702359510556825
238 59 18055321752447352412
2748010 2 18408878529784622717
3286 77 18272661172427855881
474 4 16556760118001983880
633830 44 17346047782775198072
77492 1 16415479376170374161
81228 2 17676779682283018249

> <PUBCHEM_SHAPE_MULTIPOLES>
387.88
7.68
2.15
1.6
1.61
0.45
0.37
0.94
-0.18
1.38
0.47
-1.5
-0.43
2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.293

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$