54705741
  -OEChem-04192403093D

 33 36  0     0  0  0  0  0  0999 V2000
   -3.6648   -1.0732    0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    2.7064    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    0.5996    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -0.7565    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -1.4201   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.8330    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -0.4178   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -1.3827    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    0.8839    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    1.5087    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -0.4557    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -2.8264   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -2.7805    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    1.8469    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    2.0265    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.4698   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -3.4896   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    1.9459   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    0.7162   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    2.0053   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -3.3960   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.3341    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152    1.5111    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    2.8306    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    2.9974    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -1.4241   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -4.5755   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    2.8596   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    0.6751   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.0639   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303    2.7223   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.3844   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -0.4078    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 0.56
11 0.05
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
21 0.15
22 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.29
33 0.45
4 -0.15
6 -0.15
8 0.03
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 20 hydrophobe
5 3 4 5 6 7 rings
6 3 4 8 9 10 11 rings
6 4 5 8 12 13 17 rings
6 6 7 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342BE4D00000001

> <PUBCHEM_MMFF94_ENERGY>
50.9296

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.832

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18055332877710784144
10411042 1 17257935321849286606
10608611 8 18269274732702386840
10693767 8 17770771321560809223
10967382 1 18194966231813321202
1100329 8 18120935010051280107
11370993 70 18410005520486726957
11578080 2 12419216228290566196
11680986 33 18265623069565364899
12173636 292 18266738159150027254
12553582 1 17329998404723101806
12730499 353 18263927649122569309
13140716 1 18265623091351262683
13380535 76 18411135792738634210
13583140 156 17023170673776158936
138480 1 17618222801953328875
13897977 150 18338235938766433321
14790565 3 18339656636802641025
15042514 8 18049165771601504482
15196674 1 18410857663757828896
15309172 13 18339371789690559936
15442244 35 18410009953641906730
16087824 20 18051131690767735183
16752209 62 18339352088833899882
16945 1 18123193394275897187
18186145 218 18271255949381173716
19591789 44 18411423937752284227
20510252 161 18271813466016317249
21267235 1 18338247066984609722
21524375 3 18334294270789719650
22182313 1 18338816540877458583
2334 1 18339363079491446224
23402539 116 18199462332391175231
23419403 2 16757140253464419785
23493267 7 17967531280998118185
23558518 356 18117558642392618834
23559900 14 18272655650007410700
238 59 17539932158402423469
25 1 18337388227853991189
2748010 2 18410303501254689199
3091708 16 9121756812904242403
335352 9 18338517409485067886
350125 39 18337961202403603553
352729 6 18412269432345245434
474 4 18267584602936574521
5104073 3 18409730664407970216
54173680 148 18050289464184910882
58051976 378 18269271266352432260
58807428 26 18410576145688949634
7364860 26 18123753045631384918
81228 2 17904755935909919906
8272917 22 18124877846374889517
84936 182 18129092316929780009
9709674 26 18271534207801867934

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
6.53
3.67
0.67
0.45
2.07
0.05
-4.4
0.65
-0.73
0.12
-0.23
-0.11
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.067

> <PUBCHEM_SHAPE_VOLUME>
207.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$