61469752
  -OEChem-05112408173D

 27 29  0     0  0  0  0  0  0999 V2000
   -5.9860    1.0874    0.5932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -2.0755   -1.4098 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -1.9931    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -0.7768   -0.2147 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -1.9381    0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -0.7921    0.5430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    2.1057   -0.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -0.1125   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.6992    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    0.0293    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.3334   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    1.3683   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    1.2257   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    1.9351   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -1.0060   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    0.7785    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -0.5665   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    1.2180    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701    0.5454    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -1.7856   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    1.7616   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    2.9688   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    1.3085    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310   -1.1004   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    2.0832    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    2.8876   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    1.6524   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61469752

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.29
11 0.1
12 0.1
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.19
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 0.24
4 -0.6
5 -0.41
6 -0.41
7 -0.9
8 0.1
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
8

> <PUBCHEM_CONFORMER_ID>
03A9F43800000001

> <PUBCHEM_MMFF94_ENERGY>
65.4534

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271801346067007015
11471102 20 18259983790770199556
11578080 2 18054753339438734425
12107183 9 17834678193036236681
12236239 1 18342457053725147807
12251169 10 18412262800694265711
12403814 3 18408323277172445949
12553582 1 18044082463538430202
12670546 56 18271800241880603765
12788726 201 17560532715867115209
13167372 99 18266745684656117881
13167823 11 18412262848118448895
13533116 47 18041564637618200019
13583140 156 18262251026823116545
13675066 3 17748829601045433805
13760787 19 18343022228429424055
14386348 63 16298389049991545265
14739800 52 17774144821457280408
14790565 3 17899145090005275612
15196674 1 18410013264301887201
15342168 16 17823147876551987325
15442244 35 18337671897727782080
15527383 91 18186803543752041948
15669948 3 17917426579413007991
17492 89 18413390951423376463
1813 80 18043822978867803374
18186145 218 17458058274516739842
19050596 39 18411979173917866851
200 152 18340762728277466807
20157964 124 18335138662135508261
20511986 3 18270101492046999441
20645477 70 18187361017369278106
20715895 44 17981045211682320417
21033648 29 16950554481040257565
21065198 48 18411699915460830951
21267235 1 18337681818923024242
212847 35 18272652333417160057
2255824 54 18261115192604014358
23048698 100 18409732850245506369
23402539 116 17703780398058523589
23402655 69 18412826923194994460
23503953 91 18342448231857222650
23557571 272 16200161949852830585
23559900 14 17704067404504575896
23598288 3 18129941312322462359
300161 21 18272647969609048165
34934 24 18341333378653913373
3545911 37 18335708268734382849
4409770 3 15674377349118783255
474 4 18115590494745438604
5104073 3 18335699485330974131
573450 72 18130781270280383847
633830 44 18264778838346540340
67856867 119 18341604971185195792
8272917 22 18335706026819431238
9981440 41 17617370027617668104

> <PUBCHEM_SHAPE_MULTIPOLES>
359.81
10.91
2.04
0.94
6.08
0.13
-0.05
-2.49
1.58
-1.61
-0.17
0.34
0.13
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.305

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$