5959
  -OEChem-11151304113D

 32 32  0     1  0  0  0  0  0999 V2000
   -5.6487    1.8392    0.5707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225   -0.7375   -0.7207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    0.9864    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -2.7009   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.8392   -1.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -0.5362   -0.0210 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4962    1.2406   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -0.2485    0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525    0.3025   -0.4580 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.2614   -0.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3259   -0.1677    1.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1271   -0.0428    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -1.4926   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.9644    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.9908   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    0.3097   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.8493    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.1061   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.1858   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    0.2009    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    0.6296   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.0347    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.4876   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -1.5032   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -0.7328    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -1.7751    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.7242   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    0.9159    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.5844    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    1.9267   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -3.4334   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -0.2982    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  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 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
5959

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
18
2
9
15
11
14
13
19
20
17
16
5
6
7
3
4
8
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 0.3
11 0.42
12 -0.14
13 0.28
14 -0.15
15 -0.15
16 0.57
17 -0.15
18 -0.15
19 0.13
2 -0.29
20 0.64
25 0.37
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.4
4 -0.68
5 -0.57
6 -0.52
7 -0.52
8 -0.73
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
6 12 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000174700000001

> <PUBCHEM_MMFF94_ENERGY>
45.9179

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.835

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 13262679210196156219
11796584 16 16917348139017875086
12236239 1 18411982451120306048
12670543 26 17418098671994364061
12730499 353 17022907830704916066
12788726 201 17774727450254175216
12815109 37 14979956969197278180
12916748 109 15936412212635425061
13533116 47 17632016343486984118
14115302 16 18201719595666660562
14251752 14 17775287110257346245
14341114 176 17313107406570575177
14911166 2 17918274268090815419
15048467 5 17967253095961139453
15099037 51 18342740723382667502
15183329 4 18410295787540749220
16752209 62 17917147204221462176
17834072 33 18113613512840848503
18186145 218 17917414450446397961
187816 3 17704073997184468451
20374829 77 16056878026626267100
20645476 183 18410289246147873311
20645477 70 18114177476575694954
20681677 155 18341328976570845970
20871999 31 18269832167569828863
22079108 93 16081089307140422392
221357 26 17968088720566878277
22224240 67 14851607696043850185
22854114 59 15213297513235351633
23402539 116 17847059969538807553
23402655 69 18333452062526682640
23536379 177 18411419492424001720
23559900 14 17774998042611783136
26918003 58 11600004366613509789
29717793 49 18201446844369940964
3004659 81 18343022143343013590
347723 3 18201720634763955208
3545911 37 17676489449245265001
3759504 43 18408041840238816643
439807 62 10951178149303153189
542803 24 18411699876837760825
58051976 100 18336542836841314031
59682541 35 15285937887402553617
59755656 215 16773801350918665197
59755656 520 18342453751560494655
633830 44 17417513783849180737
69474 34 13118004422083536943
8272917 22 18188492358873221011

> <PUBCHEM_SHAPE_MULTIPOLES>
376.02
13.82
1.6
1.21
2.41
0.48
0.1
-3.24
-2.94
0.96
-0.13
0
-0.14
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.646

> <PUBCHEM_SHAPE_VOLUME>
221.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$