53223380
  -OEChem-05142406413D

 28 29  0     0  0  0  0  0  0999 V2000
   -2.8831   -0.3090   -2.2541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    0.0431    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.7275    0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    2.2032   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -1.8978    0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -0.4412    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -0.6102    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    0.4664   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -0.4562   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -0.2637    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -0.1161    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -0.2938   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -0.1010    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.2051   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.1066    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -2.1130    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    1.8434   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    0.2200    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -0.5938   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -0.2498    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.0325    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983    0.9996   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -1.3346    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.1528    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260    0.3310    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126    1.1392    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -0.6617    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    3.6520    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223380

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 0.08
12 0.19
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 0.63
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.62
7 0.31
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032C1FD400000001

> <PUBCHEM_MMFF94_ENERGY>
65.9199

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17703784834448581983
11471102 20 18408041814489462194
11640471 11 17774170130966175977
12236239 1 17846781797492037930
12553582 1 18267579118374516534
13134695 92 18409161091794247788
13140716 1 18264766743834503594
13538477 17 17418089940420907191
14115302 16 17203891863963169667
15219456 202 17894909641684502526
15375462 478 18201164260653494361
15775835 57 17988086719615015857
16945 1 18410284822615894798
17980427 23 17059756893573942720
1813 80 18057620767522539038
18186145 218 18410848884544015062
18785283 64 17897174717532750276
19049666 15 17677038036870246461
19422 9 18059571438351712023
20510252 161 16370724803555208125
20645476 183 17917995018308311855
21041028 32 18339083679000322520
21486144 27 18187365479961293243
21639500 275 18338227279964613140
22112679 90 17418374726664350913
2255824 54 18342175605029963350
22854114 111 18341615961642372793
23175994 123 18114468855635778326
23184049 59 18413109446148902502
232386 152 16630515263192478655
23526113 38 17679279915346628742
23559900 14 16298658387491339346
23598291 2 18131345353725201285
25 1 18335421330822950836
2748010 2 18047196529723282146
3286 77 18187091645852792875
350125 39 17687194492628410192
474 4 18197774603849847400
6049 1 17749102275438879005
7615 1 17774708857546387613
77492 1 17846777429299190894
81228 2 17759239592653933920
8272917 22 18270132218522635883
84936 182 17771900799386386064
9981440 41 17195424735756317080

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
7.61
1.91
1.28
4.48
1.04
0.36
-0.93
-1.39
-2.64
-0.06
1.56
-0.09
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.111

> <PUBCHEM_SHAPE_VOLUME>
186.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$