54708959
  -OEChem-04242419253D

 29 31  0     0  0  0  0  0  0999 V2000
    5.2317    2.0006    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    2.0330   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -2.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -2.0300    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.2946   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -1.0640   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    0.6725   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214    0.0943    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -1.7266    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    1.2382   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -1.4790    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    0.8272    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.2654   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    0.2664    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    0.6088   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    0.6097    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    0.7809    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -3.0087    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    2.3054    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -2.5355    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -0.8611    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    0.1341   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    0.1359    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    0.7420   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    0.7437    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    2.4566   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779    1.0482    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54708959

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.62
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.15
3 -0.57
4 -0.55
5 0.03
6 -0.01
7 0.12
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0342CADF00000001

> <PUBCHEM_MMFF94_ENERGY>
60.8618

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335134353755770252
10493431 412 18339084885922555816
10967382 1 18410573959835457926
11089746 13 17632856460675525656
11471102 20 18410854339447665700
11543360 7 15841547513527346680
12236239 1 17846778477978060265
12390115 104 18123767597566308616
12403259 415 18114463366372233741
12403814 3 17604142718140845973
12788726 201 17489040270615869192
12969540 114 18334282167666656559
13140716 1 18409728486991705186
13583140 156 16371270216798632364
13675066 3 17821451270027947264
13760787 5 18341892965626557108
14790565 3 18340495473431844064
15196674 1 18410574019854366694
15219456 202 18040436551641321607
15309172 13 18409169887776526075
15375358 24 18186519890889386713
15848702 151 17630893694184465631
16945 1 18338518526044974946
18186145 218 18413110537049483814
18785283 64 17678756745423046941
19784866 240 14763800607360646254
200 152 18201431463960217429
204376 136 18409450297226898331
20645477 56 18187641448837721660
20645477 70 18337668611930406558
21033648 29 18187631505672303557
21033650 10 16700925750526791920
21267235 1 18339369561103751350
22182313 1 18198646473637006926
231179 274 17968090906593954950
23184049 59 18408327670011067853
23402539 116 18130783443085397333
23402655 69 18201997733285055284
23493267 7 17386283190774866449
23559900 14 16516530971489632306
25147074 1 18339344366868141822
2748010 2 18339368586077772350
296302 2 18411700997486556460
335352 9 18410856556283942934
34797466 226 15123502661689580472
34934 24 18337104661750349280
350125 39 18121787393966540459
474 4 18343021086015602563
5104073 3 18336541729135177010
542803 24 17632297873664967793
602551 16 16081664360243106193
633830 44 18129953269125759487
69090 78 18411415111552273391
77492 1 17703503290963202503
9981440 41 16694384970406326089

> <PUBCHEM_SHAPE_MULTIPOLES>
376.16
10.05
2.03
0.92
0.63
0.71
0
-4.71
0
1.51
0
-1.14
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
827.02

> <PUBCHEM_SHAPE_VOLUME>
203.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$