54676301
  -OEChem-03252320423D

 37 39  0     1  0  0  0  0  0999 V2000
   -2.0146    1.7210   -0.2767 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    2.9256    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    1.7623   -1.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -2.5398   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -2.0410    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956    0.0554   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    0.8867    0.6553 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.6989    0.1934   -0.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    1.3123   -0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    0.5710   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -0.7894   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.4533    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.2378   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    1.0312   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    1.0236    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -1.7030   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.8671    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    0.1041   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -1.2593   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    0.1617   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -1.0574    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -1.0983    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403    0.0646   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    1.2334   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872    2.0908   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.5838    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.5250    2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    2.0802    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -2.7743   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204    0.4415   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -1.9818    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    1.1131   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -2.7595   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -1.9957    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -2.0403    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    2.1707   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.8495    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 37  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 20  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676301

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
7
11
12
9
10
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.45
10 -0.01
11 0.03
12 0.21
13 0.05
14 -0.15
15 0.36
16 -0.15
17 0.62
18 -0.15
19 -0.15
2 -0.65
20 0.43
21 -0.15
22 -0.15
23 0.08
24 0.16
25 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.37
33 0.45
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.53
5 -0.57
6 -0.53
7 -0.68
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 8 donor
6 1 7 10 11 12 13 rings
6 10 11 14 16 18 19 rings
6 9 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
21

> <PUBCHEM_CONFORMER_ID>
03424B4D00000001

> <PUBCHEM_MMFF94_ENERGY>
76.5503

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17095245809104166912
10411042 1 18123188176735515343
10595046 47 18408323289640246120
10730089 173 18411700989012711886
11315181 36 18273220811462710384
11524674 6 16630526249729723119
11578080 2 16589972838288158127
12011746 2 18342729733505544327
12107183 9 17687177587494773914
12166972 35 17967817171618388804
12236239 1 18259983764752605850
12390115 104 18058179332013774481
12403259 415 18342164571159156144
12788726 201 17560804269062598971
13288520 33 18412826902215861085
13533116 47 17846216610399108894
14251764 18 18040994047587650786
15183329 4 18339931424921122262
15196674 1 18409166618894762301
17349148 13 16732709332770688502
18681886 176 18342171207220809890
19489759 90 14273453669689087077
200 152 18202001027519715922
21236236 1 18342459210395108841
21267235 1 18337113470971256251
221357 26 18342738520629115896
2297311 6 18343306967597090917
23352939 185 18343586265305561921
23402539 116 18412539937944119719
23536379 177 18333448737958420482
23557571 272 18202007611942113404
23559900 14 18201150057513274720
3004659 81 18409448094657475968
335352 9 18412258455331918781
34797466 226 17632584885814657908
350125 39 18410573981225885432
3545911 37 18413671310182408166
4073 2 17822859800959784882
4214541 1 18409729552122040564
4325135 7 18412263934586679095
474 4 17603873320923349204
497634 4 18340491075432513404
5104073 3 18408602552265695090
542803 24 17313105267745368702
59755656 215 18342463621374209294
59755656 520 17168140174097945738

> <PUBCHEM_SHAPE_MULTIPOLES>
453.47
14.12
2.19
0.95
15.86
0.25
0.29
-0.55
-1.51
-1.56
-0.11
-0.33
0.38
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
978.761

> <PUBCHEM_SHAPE_VOLUME>
249.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$