5359717
  -OEChem-04182423333D

 36 38  0     0  0  0  0  0  0999 V2000
    0.2485   -1.9493    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -2.2487   -1.0909 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0272   -2.2654   -1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.3434   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    0.3942   -0.4723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -1.6982   -0.8282 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8542    0.4396   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -0.2710    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -0.1386   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    0.2703    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -0.3828   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.6610   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -1.5510    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898    1.5377    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -1.4599    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    0.2563    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    0.2488   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    1.5633    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -2.1176    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994    2.1950    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    2.1730   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    1.4730   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979    2.2136    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    2.2239   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -2.0507    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -0.2741    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -0.2397   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    2.0968    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -3.0660    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -1.2963   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    3.1978    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    3.1208   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    1.8738   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878    3.3032    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4104    1.9767   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    1.8916    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5359717

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
6
7
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.1
11 0.13
12 -0.15
13 -0.18
14 -0.14
15 0.56
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.52
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.4
31 0.15
32 0.15
33 0.15
4 -0.46
5 -0.49
6 0.91
7 0.09
8 0.03
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 5 acceptor
6 10 11 14 17 18 20 rings
6 7 8 12 16 21 22 rings
6 7 8 9 13 15 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051C86500000002

> <PUBCHEM_MMFF94_ENERGY>
103.84

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18339078301795752326
10616163 171 18342175591755230215
12107183 9 17905886976882001610
12236239 1 18410573972282412497
12616971 3 18187357693154106154
12644460 14 17676200252661057674
12788726 201 18270392931854758799
13167823 11 18410009935807961718
13583140 156 17315067754298572555
13631057 29 18193554691086349567
13760787 19 18412545405226250256
14341114 328 18411420600710394760
14739800 52 18129926954346791616
15238133 3 17845087376858894088
15250474 111 18338784676272905570
15342168 16 17822587082709045740
17492 89 18411136922294875967
19377110 9 18335698377292715091
20511986 3 18337095813580143009
20715895 44 17689431586485688769
20739085 24 17822017458750713396
21033648 144 17532369949528847988
21033648 29 15410890734577194033
21065198 48 18409444782525761547
21781055 127 16986884428043790435
23402539 116 18341610451573833076
23402655 69 18411419518594576190
23557571 272 17775009023962184086
23558518 356 17975702997492317692
23559900 14 17774165574253788662
25147074 1 18337379487521963659
268830 7 18040989640049170530
335352 9 18260552208892235046
3472631 163 18342181046458557381
34797466 226 17131557248982955172
34934 24 18410013208910696881
3633792 109 18114445796426021055
38570 142 18116460127297469756
4340502 62 17531542996699756137
474 4 18113621200832217520
5104073 3 18260544537273478050
543358 83 18335702724364081490
6034566 193 16809005712107338964
633830 44 18334580148572223526
7808743 9 18272090466011762073
8272917 22 18334581192343981338

> <PUBCHEM_SHAPE_MULTIPOLES>
440.78
12.54
2.74
1.03
1.62
0.4
-0.02
-6
0.14
0.68
-0.08
0.07
0.23
-3.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.615

> <PUBCHEM_SHAPE_VOLUME>
235.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$