54680783
  -OEChem-04252408473D

 32 33  0     1  0  0  0  0  0999 V2000
    2.9269    1.5833    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -2.1589   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    2.4025    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -0.4937    0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    1.6216   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -0.8560    0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3025    0.2800   -0.3757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9771   -0.5812    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.8276    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -1.5105   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -1.0313    1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    0.2703   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.7825    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    1.2454    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -1.1028   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    0.1737   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -2.9960   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358    0.5433   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.7830   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    0.1440   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -0.1279    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.2676    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -1.8539    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.4453   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -0.6833   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    1.0735   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    2.8401    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -3.5409    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -3.2562    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -3.3829   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -2.7415   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -0.2912    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680783

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.14
13 -0.07
14 0.54
15 0.08
16 0.03
17 0.14
18 0.71
2 -0.53
27 0.15
3 -0.57
31 0.45
32 0.5
4 -0.65
5 -0.57
6 0.14
7 0.28
8 -0.14
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 18 anion
6 1 6 7 8 9 13 rings
6 8 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11

> <PUBCHEM_CONFORMER_ID>
03425CCF00000002

> <PUBCHEM_MMFF94_ENERGY>
52.9345

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336532838141572811
10411042 1 16466146711174146375
10759866 29 18040442083401099214
10967382 1 18411980252054839347
10980938 120 18335703818989891803
11132069 177 18271799125078129242
11680986 33 17691959363131636403
12236239 1 17968096392127158450
13140716 1 18340761628470492195
13172582 1 18339066112694461994
13221675 6 18411140225060383706
13538477 17 18335133202799525922
14144814 61 18411700963221919673
14289901 80 16805613572458574961
14790565 3 18269574800482408417
15196674 1 18411135831414458369
15309172 13 18340778078163606651
15375462 175 18341899554248729578
15775835 57 18259988180063174364
16752209 62 18269554948868642281
16945 1 18342174414828124259
1813 80 17242446106928565722
18186145 218 18272376377341432217
193761 8 17691688883334305537
19591789 44 18340211877078671767
20233049 118 18408606946397267244
20510252 161 18200598132371416209
20559304 39 18336541617133723802
20645476 183 18041010582341607886
21267235 1 18410863182564132835
21501502 16 18336817705794190107
22802520 49 18059314118260420734
22854114 111 18186801383167318184
2334 1 18196365038384844539
23402539 116 18271518776036965004
23419403 2 15092179478047688168
23463225 33 18262792969616583170
23493267 7 17894925021978162089
23526113 38 17418105278255270156
23557571 272 17774150357342868586
23559900 14 18273220811858427172
25 1 18337110073066237957
2748010 2 18269271442477551361
3060560 45 18412544288687721556
335352 9 18195244421245597791
474 4 17096379504302818684
528886 8 18412822507910435938
537710 114 18409732854762136437
633830 44 18131355185169559869
7097593 13 17752748165533863138
7364860 26 18124876763631752118
81228 2 17762894772620533299

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
5.84
2.51
1.05
2.13
0.79
-0.09
-1.19
-0.63
0.46
0.07
-1.15
0.09
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.803

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$