61466880
  -OEChem-05072415523D

 27 29  0     0  0  0  0  0  0999 V2000
   -6.0015    0.3886    0.1320 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    1.7573    1.4321 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -1.9491    0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.0227   -0.4117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -1.9925    0.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -0.6994    0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    2.2294   -0.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -0.2672   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -0.7675    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    0.0545    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.6840   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    1.4036   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    1.0829   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    1.8833   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.3900    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -1.4243   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    0.7240    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -1.0905   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -0.0162   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -2.0237   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    1.5568   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    2.9186   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    0.9711    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -2.2630   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -1.6766   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    3.0253   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    1.8369    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  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
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61466880

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.29
11 0.1
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.19
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>
03A9E90000000001

> <PUBCHEM_MMFF94_ENERGY>
65.5015

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272644675822741591
11471102 20 18260261980117891484
12107183 9 17908143170494749003
12236239 1 18341893004661096911
12251169 10 18411417293448335943
12644460 14 18040430010738536896
12670546 56 18343578555596223781
13167372 99 18339082576127423521
13167823 11 18413106169236828023
13533116 47 18409727361609793355
13675066 3 17676206870873344589
13760787 19 18342738567351497503
14341114 176 18335147505146116659
14386348 63 16298386855305519891
14739800 52 17773862268459589664
14790565 3 17899143994825525444
15042514 8 17326324434317332890
15196674 1 18410574019838295743
15442244 35 18338516335521586990
15527383 91 18186801353376723862
17492 89 18341897406871629199
1813 80 18042695992302579958
19050596 39 18341891909228255915
200 152 18341043108148436303
20157964 124 18335136484534127485
20279233 1 16298381387796308307
20511986 3 18270663346889164293
20645477 70 18114175333049228342
20715895 44 17837495155324209617
20739085 24 18186802478837692196
21033648 29 17022891355326484541
21065198 48 18412545426964824311
21267235 1 18410581660316421190
212847 35 18272931626487018281
2255824 54 18261395572358874334
23048698 100 18408885139760286379
23402539 116 17917982872578291357
23557571 272 16200163075265994313
23559900 14 17202779085318430542
300161 21 18343297102226231461
341906 21 17346599651343490425
3545911 37 18335704983131685893
4409770 3 15890831618946519167
474 4 18188211038689289116
5104073 3 18335979865191400411
573450 72 18202559575464085035
67856867 119 18269827760906840592
8272917 22 18408041814510853766
9981440 41 17617370031838749864

> <PUBCHEM_SHAPE_MULTIPOLES>
359.81
11.17
1.99
0.94
6.25
0.14
-0.04
1.73
-1.37
-1.89
-0.08
0.39
0.05
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.377

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$