171548
  -OEChem-06042102393D

 32 33  0     1  0  0  0  0  0999 V2000
   -2.4613    1.9562    1.0264 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -2.7745    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -0.7286   -0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -0.1562    1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -1.0776   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -0.8760   -0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    0.1561   -0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3272    0.3325   -0.8946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1759    1.3861   -0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7881    1.5775   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515    1.1550    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.6369   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.7026    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.4376    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018   -0.0234   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.2989    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -0.0162   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    0.3619   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    2.1751   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    2.4249   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    1.4441    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.1002    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.4536    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -1.4961    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -1.1054   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -0.3160   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.3430   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.3772    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -0.2954    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.7490   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.9469   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.9066   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171548

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
6
31
9
19
8
27
4
23
5
30
34
25
29
15
24
3
37
14
26
35
13
2
18
20
7
11
12
22
36
17
28
32
16
10
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 0.23
13 0.69
15 0.06
16 0.66
2 -0.57
24 0.37
25 0.37
3 -0.65
32 0.5
4 -0.57
5 -0.73
6 -0.73
7 0.3
8 0.3
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 3 4 16 anion
4 11 12 14 15 hydrophobe
5 1 7 8 9 10 rings
5 5 6 7 8 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00029E1C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9889

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.292

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410013238722546214
10680689 15 17968098594854881956
10803635 8 17895462653173239421
10912923 1 18040999536292364232
11046707 91 18334010609838036116
11315181 36 17703789198225155352
12757275 245 18408605872291225267
12760667 363 18337957912939151035
13167823 11 18113616785843181570
13675066 3 17918270961551605364
14251764 30 17098073899082270699
15375358 24 17775001259009635188
15880784 105 16415186897761679878
17834072 33 18114467842424553340
17844677 252 17203892955555081592
17870717 6 18410864235047171254
19489759 90 18130220471868311420
200 152 16272199773976901077
20279233 1 17060340704125622060
20432913 95 16773799195108651134
20645477 70 16271084796804817668
20681677 155 18410291363529638873
21079973 296 18342735230641845832
23402539 116 18201148889197975525
23403322 49 18411699906612517982
23466295 7 17605573238746147843
23557571 272 18129949953859991132
23559900 14 18340760524943978408
4214541 1 18411419497035739988
4921388 177 18040723583915615795
5104073 3 18342174492660146080
559249 180 18335978662653206818
573450 72 18261946376055001440
58051976 100 18407759227137463988
67856867 119 18188209935547793828
7062679 117 18409453596410426892
90127 26 17275105007918457528
9709674 26 18201443536643950894

> <PUBCHEM_SHAPE_MULTIPOLES>
305.55
11.21
2.02
0.99
19.65
0.81
-0.07
2.62
0.4
-3.15
-0.66
0.11
-0.04
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.128

> <PUBCHEM_SHAPE_VOLUME>
182.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
