5317271
  -OEChem-09042103043D

 34 34  0     0  0  0  0  0  0999 V2000
   -0.2512   -2.6069    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    2.1688   -0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    0.0702    0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -0.4672   -1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    0.7852   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -0.2213   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -1.3744    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    1.0297   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -0.3238   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -0.2829    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -1.2764    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    1.1278    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.0252    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    0.3163    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.3597    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -3.2807   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.6211   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    1.3799    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -1.3154    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    0.2960    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -2.1741    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    2.1274    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687   -0.6504    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    0.7533    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.0100    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -4.1883   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -2.6580   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -3.5669   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    2.9370   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.8421   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    3.4817   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    1.9923    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7992    1.2679    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    1.8646   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317271

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
26
3
30
20
9
28
17
13
16
23
31
19
10
4
32
12
14
5
29
6
33
22
8
25
18
24
27
21
7
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.12
11 -0.15
12 -0.15
13 0.08
14 0.45
15 0.06
16 0.28
17 0.28
18 0.28
2 -0.36
21 0.15
22 0.15
3 -0.36
4 -0.57
5 -0.57
6 0.09
7 0.08
8 0.08
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 8 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>
5

> <PUBCHEM_CONFORMER_ID>
0051229700000001

> <PUBCHEM_MMFF94_ENERGY>
77.6025

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410855447306661001
12119455 92 17418369186377961678
12236239 1 17530972392971941004
12251169 10 18410848893656182824
12633257 1 18270947029911595520
13140716 1 18264500649220140961
13172582 1 18335425689903363991
13544592 271 18409738339720236347
14178342 30 18339092505822293139
14787075 74 17775276210105155041
15375462 189 17603859031398532664
15375462 478 17458341910051780848
15669948 3 18265613363440325350
15852999 172 17774454861665273198
16945 1 18272650185711614863
17846911 113 18412543201886967537
1813 80 16660924362626282506
19784866 170 18336553711624355753
20510252 161 18272371919091838240
20511035 2 17972054783862523461
20600515 1 18411702131674726108
212916 134 18130211714377189522
21452121 103 18197776596571936075
21501502 16 18047759487844749037
22182313 1 17900547774831169533
2334 1 18048047272592511065
23402539 116 18342446058593117438
23419403 2 17049308380240091765
23557571 272 17916319396567563238
23559900 14 18271822198338860462
2748010 2 17902805059275620677
3250762 1 17616529554077890725
350125 39 18122629353664676210
4072396 5 18187358788560566681
58807428 26 18409725132258289274
7364860 26 17984425126851339047
81228 2 17754758030219559021
90316 7 18187350035412384208

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
7.2
2.68
1.26
1.59
1.38
0.17
-2.92
-3.9
-0.9
1.35
0.94
-0.24
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.234

> <PUBCHEM_SHAPE_VOLUME>
197.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$