55248181
  -OEChem-04262415363D

 32 33  0     0  0  0  0  0  0999 V2000
    1.5642   -1.5385    0.2051 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    1.1534   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -1.9206    0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    3.1071    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    2.9879   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    0.2626    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -1.0357    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    0.0790    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.0512    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.9806    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    0.3347    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -0.1915   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -0.8330   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.7086    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -2.3022   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    0.1828   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    2.4050    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -2.2846    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    1.3727   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.7163    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -3.0051    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.8377    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    1.2330   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -2.6661   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697   -3.0531   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -1.3853   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    0.0674   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -2.8108   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -2.6878    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -2.5103    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    2.4070   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    4.0739   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55248181

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
7
5
9
12
8
10
17
15
16
3
13
6
2
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.09
11 -0.15
12 0.05
13 -0.18
14 0.71
16 -0.15
17 0.81
18 0.18
19 -0.01
2 -0.28
22 0.15
23 0.37
27 0.15
3 -0.57
31 0.15
32 0.5
4 -0.65
5 -0.57
6 -0.49
7 -0.14
8 0.1
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
034B053500000001

> <PUBCHEM_MMFF94_ENERGY>
28.4934

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336261349058588857
11405975 8 18411702084656621139
116883 192 18197783206853645564
12403259 226 18408599279859525261
12553582 1 18265319630442660330
12633257 1 18340494365846557593
12788726 201 17972883549516195522
12841375 25 18338798919132752910
12916754 54 18411703222933906011
13009979 54 17988376874825848040
13134695 92 17632002096647758344
13167823 11 18411978092003281279
13533116 47 18339920545494544471
13675066 3 18131342012167129395
138480 1 18410291419570195040
14178000 29 18342741776240752254
14341114 176 18411423903772029273
14866123 147 17404868046798509178
15042514 8 17761486994495143026
15196674 1 18410291423769664651
15442244 35 18411136922304620065
15536298 74 18411416249839763769
17492 89 18339079414462028215
17804303 29 18334579014468657695
17844677 252 18411989061301925315
18186145 218 17894622665245127699
20286276 3 18337398256835002187
20645477 70 18410290349901434998
20671657 1 18410858805971222892
20832881 197 18187926106269193330
21065198 57 18409728469737651331
21267235 1 18410300185914697499
21478907 32 17905889176407007770
21709351 56 18340760477535626271
221357 26 18335979779529339917
221490 88 18335989764969808307
23402539 116 18199458883542888479
23558518 356 17754452688135828746
23559900 14 18412820287444031499
3004659 81 18041848282102657446
312423 11 18338808904641624243
314173 41 18337956692962606574
3286 77 18334010614054064367
335352 9 18338516327285269037
3421961 26 18412822478520846130
4214541 1 18410291389800322891
5104073 3 18410011070006240011
5281201 14 18409449215032075559
58051976 100 18408319982584480871
633830 44 17967808375477490563
6443956 14 18337956684388288542
68521 5 18192997011342117460
7364860 26 18339642351587900824
77779 3 18409729595040045467
8863177 126 17969239961113265467
9709674 26 18336266867949581323
9841814 1 18187635895824485130
9971528 1 18343013372702686416
9981440 41 17689427613223748128

> <PUBCHEM_SHAPE_MULTIPOLES>
366.4
10.51
3.14
0.67
4.33
1.74
0.04
-4.52
1.02
-2.52
0.13
-0.31
-0.16
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.597

> <PUBCHEM_SHAPE_VOLUME>
208.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$