246468
  -OEChem-05221320013D

 29 30  0     0  0  0  0  0  0999 V2000
   -4.8683   -1.7231    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    0.4350    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    0.9100   -0.8499 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.0176   -1.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.5879   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -0.0642   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    1.6037   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -0.7463   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -0.0487    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    1.2853   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -1.0646   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -0.9930   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.7825    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589   -1.0746   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    0.7009    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.2276    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -0.3807    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    1.8899   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    2.6472   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -1.5594   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -0.5845   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    2.0914    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -2.1160    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -1.6596   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    1.5150    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -1.7976   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.3599    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -0.2912    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006   -1.9363    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
246468

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 0.4
19 0.15
2 -0.57
20 0.15
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.5
4 -0.5
5 0.1
6 0.1
7 -0.15
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 1 2 17 anion
6 5 7 8 9 10 11 rings
6 6 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0003C2C400000001

> <PUBCHEM_MMFF94_ENERGY>
57.938

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.262

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 10447921776272285711
10354089 29 16845572024430628288
10670039 82 12823031836772880234
10688039 33 17917994953704890104
117890 112 16415487021539046441
12236239 1 17167582674415233380
12251169 10 18273210919894590740
12507560 40 18201998798795861556
12670543 26 11530751609600490539
13551218 46 18260827042789742186
13668630 136 15646773362589569418
13675066 3 18342176665427917301
13862211 1 18261675969562777971
1420 369 18040152920164000962
14341114 176 18202846561073727736
15188451 53 18261946431662976131
15342168 16 15697996379375271352
15880784 105 18202567314800220843
15885798 251 18260830405711971252
17862501 102 18113337518168327169
1813 80 17385726885241068236
18222031 100 17603304856147517636
18785283 64 17843674702160160720
19141452 34 18272368706814814855
193927 3 17822584862036678754
19784866 240 16298386842346764906
200 152 15357694180155734621
20369508 70 15502375651733742036
204376 136 15985103019945697460
20645477 70 13262390038891447296
20871999 31 11169901771515226166
21033648 29 17845636076205902576
21065199 12 18272366443535588320
212847 35 12463572868370123510
22289505 5 10737283554822678502
22646028 1 17312820468205436556
22646028 28 17385442116061344618
22854114 59 17704354372459582180
2297311 6 18340215107088900276
23366157 5 17608379261313918365
23402539 116 18413102871207938023
23402655 69 7853574621523420086
23559900 14 18410583911216680492
26918003 58 18131070432900186979
2871803 45 11819271136204703528
293599 30 10087651390333007015
29717793 49 15430032120211237162
3472631 163 12175609707666238834
351380 180 17846777403481855928
351380 3 17168142342818533378
42 15 18409732858782602374
465052 167 16515695441357369762
474 4 14405183988854405964
4990 188 11241967092183157245
5104073 3 18263939889705484521
5374978 207 18410012156585732564
542803 24 14405183971658692866
559249 180 17313657153583350137
573450 72 17821726104843079381
5924683 9 17702936071601819295
960060 61 14056721244905058990

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
12.97
1.39
1.02
0.35
0.02
-0.07
2.75
-4.4
-0.62
0.01
0.77
-0.08
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.445

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$