57328589
  -OEChem-04262407253D

 36 38  0     0  0  0  0  0  0999 V2000
    6.2159   -1.1701   -0.8790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -0.1110    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    2.5092   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    1.2065    0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -1.0864    0.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -2.7294    0.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -3.4032   -0.2939 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6815   -4.0265   -1.2462 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2316   -0.4405    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.8794    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.7709    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    1.8473   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    0.2163    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    1.5267   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    0.2060    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -1.3794    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    0.5631    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.3679   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    1.8410    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -0.0212   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    2.1877    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    1.2568    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -1.4790    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    2.7458   -1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.8051    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    2.8790   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.3658   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    2.5861    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.1818    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123    1.5408    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409   -2.1313   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507   -1.8008    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2914   -1.5574    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617    3.5500   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    1.8487   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    3.0582   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57328589

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
13
3
2
14
5
8
15
6
12
4
10
9
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.31
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.62
16 0.49
18 -0.15
19 -0.15
2 -0.36
20 0.18
21 -0.15
22 -0.15
23 0.28
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.62
5 -0.62
6 -0.5
7 0.69
8 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
036AC3CD00000001

> <PUBCHEM_MMFF94_ENERGY>
88.4605

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17687468283635263963
10498660 4 18335135354304373729
11578080 2 16662602161213934679
12236239 1 17312820494065171016
12390115 104 18340782467673502329
12403259 415 18409446985828550048
12616971 3 14908181975328133880
12916748 109 18334860553774893392
12969540 114 18337092515171652909
13140716 1 17830457545928043001
13540713 4 17971765372403473921
13544592 145 18412832378552358100
14790565 3 18411706477986834249
15042514 8 18119817056392980899
15131766 46 15359682248262161438
15196674 1 18408603647614580904
17980427 23 17313393326849188885
19591789 44 18411136935200058539
200 152 17275107215252059776
20197701 30 18409162199357681390
20645477 56 18340207513349266072
20645477 70 17703803505082601740
21033648 29 18341037592793893160
21065198 57 18340770455224591944
21236236 1 18408886235430841905
21267235 1 18336275607933156921
21279426 13 18339081480577973036
21307412 95 17915762898673353838
21859007 373 18117258295578088108
22182313 1 18337972111589081727
22393880 68 18335979774891474501
23227448 37 18268709592273355724
23402539 116 18341610464405818423
23559900 14 18050842226149008051
283562 15 18409447008141461819
3004659 81 18261399898103045886
3298306 158 18341054004375296158
335352 9 18337673015068034822
3380486 145 17982748659286467850
350125 39 18409733928224203929
4214541 1 18409731750850358224
474229 33 18410012169544364187
5104073 3 18261672580100313913
532947 4 18198914600003178142
559249 180 18334854979582686818
59755656 215 18335985294299230159
6138700 20 18195532493946735294
69090 78 18411982502781317346
7364860 26 18051410660954786835
9709674 26 18270402819021564902

> <PUBCHEM_SHAPE_MULTIPOLES>
459.13
12.43
3.45
0.9
8
2.35
0.23
-4.05
1.83
-2.37
0.98
-0.24
0.02
1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.642

> <PUBCHEM_SHAPE_VOLUME>
251.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$