4421
  -OEChem-04242420093D

 29 30  0     0  0  0  0  0  0999 V2000
    1.4946   -2.3100   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -1.2526    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    0.8674   -0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.4067    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.5282    0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    0.3262    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.9651   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    2.7231    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    1.1832    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -0.0032    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -1.1914   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -2.0466   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -0.5384    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    3.4310   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -1.8320   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -0.0606    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -0.2658    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.6790    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    3.3390    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    2.0931    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -3.0553   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    3.5434   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    2.8751   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    4.4290   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -2.6594   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -0.5571   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -0.8225    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    0.7993    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.3242    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4421

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.03
11 0.47
12 -0.15
13 0.17
15 -0.15
16 0.71
17 0.14
2 -0.65
20 0.15
21 0.15
25 0.15
29 0.5
3 -0.57
4 -0.57
5 -0.62
6 0.41
7 0.09
8 0.37
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000114500000001

> <PUBCHEM_MMFF94_ENERGY>
46.1472

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.684

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411982498206710074
11132069 177 18343015614412046298
11471102 20 18411978078938706583
11680986 33 17979633768836178449
12553582 1 18411132562833452890
13132413 78 18339928245827632893
13140716 1 18268705181125476754
14614273 12 18267585710605561685
14648413 74 17975695305553751497
14790565 3 18339939189404907049
15196674 1 18340486758979636355
15536298 74 17986391307139454904
16945 1 18412544284255558234
193761 8 17907298754102017819
20510252 161 18271242720966330968
20511035 2 17769374160182733703
20588541 1 18413110571520095691
20671657 1 18050856816727788917
21029758 11 18343014519538341969
21029758 27 18335148638964735161
21267235 1 18411991251413863034
21339142 126 18340477885513788958
21421861 104 17971472901435182651
21501502 16 18195531389601478858
221490 88 17904201773961239619
2334 1 18052254286962739144
23402539 116 18272079500844074463
23419403 2 15664137812092954835
23463225 33 18410292544766736842
23558518 356 17974859371336295619
23559900 14 18272090552470140492
238 59 16238686380426715349
2748010 2 18196926897321692048
3071541 12 17907017627102391969
3071541 158 18191866932089548845
34934 24 18411974797341105738
350125 39 17979364066164339800
352729 6 17764020272863178801
5104073 3 18340205288303337611
528886 8 18341890830959492658
537710 114 18410299137346364004
589210 1 17979074881705580014
7364860 26 17837492221233272481
81228 2 18338531728489502641
8809292 202 18262238927525956915

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
6.15
3.02
0.69
0.51
2.33
-0.03
-1.91
0.16
-0.56
-0.47
-0.02
0.18
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.332

> <PUBCHEM_SHAPE_VOLUME>
176.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$