57459336
  -OEChem-10091903493D

 34 35  0     0  0  0  0  0  0999 V2000
    5.5153   -1.5301    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -4.3533    0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    2.3499    0.9138 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7540    3.5093   -0.2691 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.0509   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -0.2197   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    0.4659   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.2448   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    1.5843    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    2.0619   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    0.3352   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -1.0239   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -0.9337    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.8046    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -2.4129   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.1617   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -2.1937    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -1.4307    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -1.0447   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -2.9978    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    2.9541    1.6176 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9164    4.6521   -0.3567 C   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6086    1.6630   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -0.0965   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.0223   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -0.5822   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -1.2442    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.1973    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    0.1425   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -3.0341   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -2.1179    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -2.6369    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -4.5836    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -2.1258    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 34  1  0  0  0  0
  2 20  1  0  0  0  0
  2 33  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  3  0  0  0  0
  4 10  1  0  0  0  0
  4 22  3  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  4   3   1   4   1  21  -1  22  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57459336

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
21 -0.37
22 -0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.24
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
4 0.24
5 0.03
6 0.03
7 -0.18
8 -0.18
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
6 5 11 13 16 18 19 rings
6 6 12 14 15 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
036CC28800000001

> <PUBCHEM_MMFF94_ENERGY>
62.2112

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18337112276506540150
114674 6 17469319696058179691
11578080 2 17970038180700863468
12293681 25 17905016473353865383
12363563 72 18268712877670441599
12500047 106 18122057607555110944
12553582 1 18410015476442530027
12788726 201 18337660911343980691
13140716 1 18342181123909925625
138480 1 16103603616058765943
14081887 123 18338503214581244416
14251757 5 18410015407490619934
14844126 61 18336263453376631018
14863182 85 17184192184637244495
16752209 62 18192982738891668033
17859628 70 17328032473648610475
21452121 199 18191021420427176300
23184049 29 18339076094098185481
23557571 272 18201439109028261172
23559900 14 18336817710310820492
23728640 28 18336270020481547603
3178227 256 18267879276960372025
9709674 26 17978779435886246351

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
7.33
5.05
1.22
9
3.08
0.11
-5.43
-1.21
-5.41
0.67
0.2
0.05
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.631

> <PUBCHEM_SHAPE_VOLUME>
236.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$