16774741
  -OEChem-04252410483D

 39 40  0     0  0  0  0  0  0999 V2000
   -4.1237   -2.6095    0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    1.7892   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    2.1884    0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -3.1411   -0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -2.3676   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    1.9558    0.4016 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.1431   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.0620   -0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    0.8213    0.1056 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5105    0.2339    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.5175    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.8240   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    1.0144    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    1.4866    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    1.3976   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -0.8291    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -0.6294   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -1.2956    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    0.9309   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    0.6228    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    1.6808    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   -0.4157    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -2.1446   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -3.4536    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706    3.1520   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -0.8606   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    2.3576    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    2.4334   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -1.4827    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -1.4519   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    2.6694    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123   -0.7792   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -3.5048    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -3.1646    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -4.4650    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    3.6160    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171    3.2562   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1960    3.6907   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -4.0262   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 23  1  0  0  0  0
  4 39  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 14 21  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
16774741

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.12
11 0.09
12 0.09
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.13
21 -0.15
22 -0.15
23 0.63
24 0.28
25 0.28
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
39 0.5
4 -0.65
5 -0.57
6 -0.52
7 -0.52
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
3 4 5 23 anion
6 10 12 14 17 20 21 rings
6 11 15 16 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00FFF65500000001

> <PUBCHEM_MMFF94_ENERGY>
103.6872

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.041

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703784795498399657
10411042 1 17830740112571122275
10616163 171 18339645641490969807
10675989 125 17833547895521082881
10835480 77 18411413977892313165
10906281 52 17988092080214255673
11488393 25 17201945664475047174
11578080 2 17097195148377473422
11719270 70 18270955757448910858
12403259 118 18189048849681105932
12403259 415 18201435951916497912
12788726 201 17631169676309572049
13402501 40 18340491165737499011
13583140 156 18201998867552268077
14790565 3 18194403527322252628
15196674 1 18411983550595263742
15375358 24 18411419488587976791
17844677 252 18262807383558990057
17980427 23 17676493898984462628
18608769 82 18336550516933936083
18681886 176 18339640152934248472
200 152 17918273147247055273
20645477 56 18334012766555534749
20645477 70 17845936230000164573
21033648 29 18129929195955826888
21279426 13 18341902861822421366
21709351 56 18336823181935658156
22393880 68 18411428280133214302
23402539 116 18187079581131500200
23559900 14 18412539907668592305
23569914 152 16478541577719140101
3004659 81 18190181196106863626
34934 24 18411413986534371559
3545911 37 18411419501404566761
4073 2 18260833721647990722
4214541 1 18408604777459992017
474229 33 18342460391479336610
5104073 3 18335990757592349547
5283173 99 18335979783909125233
59755656 215 18339362968349940884
9709674 26 18412268315880972071

> <PUBCHEM_SHAPE_MULTIPOLES>
463.44
13.94
3.45
0.78
6.1
1.85
0.04
-5.87
0.42
-3.01
0.02
-0.18
0.15
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.2

> <PUBCHEM_SHAPE_VOLUME>
254.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$