6433573
  -OEChem-05142411113D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.1788    0.9271   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -2.3257    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    4.0092    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    3.4132   -0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -0.5069   -0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -1.2330   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    1.3118   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.1632   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.4037   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -2.5240    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -1.0050   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -3.1252    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -2.3657   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.5555   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -0.2821    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    1.8218    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -1.1394    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -0.6217    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    0.8257   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    0.2093    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747    1.5920   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    3.1410    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479   -3.1430    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -0.4286   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -4.1848    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074   -2.8344    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    0.5244   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    1.9861   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    1.4201    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -1.4885    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    1.1105   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    0.4854   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    0.0035    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    2.4764   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    4.8802    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 35  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6433573

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
35
42
44
23
27
33
43
5
41
12
39
25
40
13
28
36
30
11
20
37
34
4
15
31
24
16
7
17
14
32
8
22
19
3
26
18
29
21
10
2
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.3
15 0.09
16 0.34
17 0.54
18 -0.15
19 -0.15
2 -0.57
20 0.16
21 0.16
22 0.66
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
3 -0.65
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.5
4 -0.57
5 -0.37
6 -0.51
7 -0.62
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 3 4 22 anion
6 7 15 18 19 20 21 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00622B2500000001

> <PUBCHEM_MMFF94_ENERGY>
63.7246

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.817

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18123187081328976735
10595046 47 18334292123865416154
10670039 82 18336276699630596540
10937287 8 17908425749769359745
11405975 8 18264205825200718234
12107183 9 17903066747116966274
12390115 104 18200325303459537633
12596602 18 17386001814366035131
12788726 201 18335412496123125187
13073987 5 18409163321056451746
14251764 75 17696482780387698337
14565420 104 17694519044299327921
14790565 3 17908427953071946809
15348495 7 11025798738877124902
17844677 252 18409736153587345558
20286276 3 18267029366344237142
21033648 29 17560786750059874954
21033650 10 18265641860606155470
21065198 48 18260542321250083882
21304253 13 18270407226143573971
21315763 129 18411698820655438676
23557571 272 18272661146673856966
23559900 14 18192139615500027111
245318 6 16881618572581693412
283562 15 18409163299835173491
329604 57 18337673130457359488
397830 11 11603114928754707724
4214541 1 18334853922303326630
441001 317 18412260636215325840
445580 37 18337401512873607804
5104073 3 18188206507646602490
531348 171 18060416868098801222
6700243 42 17698478681057835310
7808743 9 18339641131648611425

> <PUBCHEM_SHAPE_MULTIPOLES>
414.33
14.39
4.03
0.8
17.88
3.66
0.02
1.83
0.57
-7.29
0.83
0.27
0.25
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.606

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$