53495258
  -OEChem-04182417103D

 26 27  0     1  0  0  0  0  0999 V2000
    4.1345    2.2083   -0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -2.3857   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    0.1538    0.8134 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8514   -0.2575   -1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -1.1539    0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -0.0840   -0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808   -0.0338   -0.1850 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1349    0.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9478    1.2181   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    0.0908    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.1901   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    0.2970    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.1562   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.2891    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    0.2559    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326   -0.1974   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    0.0086   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.3434    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    2.2085   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    1.0828   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -1.9996    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.4906    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -0.3288   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -0.1496   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    0.4210    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -0.3948   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
53495258

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.14
11 0.57
12 -0.15
13 -0.15
14 0.69
15 -0.15
16 -0.15
17 0.13
2 -0.57
21 0.37
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
3 -0.52
4 -0.52
5 -0.73
6 -0.49
7 0.91
8 0.44
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
033045DA00000001

> <PUBCHEM_MMFF94_ENERGY>
45.0109

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.794

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17988925582962977883
11132069 177 16298385777542944173
11287383 113 18113901597830074835
11471102 20 18334859428878459988
11543360 7 18337382838044477103
12236239 1 17918275350818141228
13167823 11 18343018891646380719
13538477 17 17775279512497103646
13544592 145 17603590698816194738
13581323 91 16702017543770944562
13760787 19 18202283653521385791
13760787 5 18272650143336876917
14251717 144 18410292497743740170
14386348 63 17313107449340731186
15219456 202 17822295712111555248
15342168 16 18043538428531075996
15375358 24 17313382361301614273
15848702 151 18333733490031912861
17834072 33 18340767134703032847
1813 80 18056492643049587894
18186145 218 17530682078704738729
19026448 4 17967534575586037435
19026448 5 18201440263989491377
19422 9 18130509651831552994
200 152 18413387614063968945
20279233 1 17458065971393351576
20645476 183 17987797548230568783
20645477 56 17603585278656981717
20645477 70 18335139769730902290
2255824 54 18411985737408935086
23048698 100 18343023293713227688
23402539 116 15697993016616228213
23532345 1 18336270136598820648
23532345 42 15339114658776885625
23557571 272 16732698329370477220
23559900 14 16298389028960112826
23598291 2 17986972777197493952
312423 11 18271260317399765728
449060 50 18114466759501911733
474 4 18127404781857230608
4990 188 17458344121928400331
522135 26 18411981356030161518
5281201 14 18187080616086756772
573450 72 17417812799271757883
633830 44 18040989614638069397
69090 78 17894629288037381563
77492 1 17989491809765397528
77779 3 18408886230892937093
8272917 22 18341057328168039718

> <PUBCHEM_SHAPE_MULTIPOLES>
311.43
9.62
1.46
1.11
4.43
0.2
0.06
0.09
-1
-2.92
-0.09
1.09
-0.05
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.377

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$