1779
  -OEChem-04192423153D

 21 22  0     0  0  0  0  0  0999 V2000
    2.5941    2.6493   -0.0042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -2.5126   -0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    2.8575    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -1.9655    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692    0.1212   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -1.1053    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.7383    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    0.6237    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    1.6488    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.1590    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -1.7031    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    1.0128   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.1645    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -1.3154    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.0378   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.6166   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732   -2.0843    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -2.7589    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.9084   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    0.3249   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -2.3123   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.11
11 -0.15
12 0.18
13 -0.14
14 0.18
15 -0.15
16 0.71
17 0.4
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.6
7 0.1
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000006F300000001

> <PUBCHEM_MMFF94_ENERGY>
48.1057

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335978735815499949
10618630 7 18410012109019092134
10967382 1 18266741478996151360
10980938 120 18266458891586124224
10989021 7 18411418380190950368
11471102 20 18410288120913336471
11578080 2 17169528750352171588
116883 192 18269559325381931084
11806522 49 18408323259707558270
12032990 46 18409733941230710723
12553582 1 18265048037832322067
13140716 1 18340210687203549321
13380535 76 18047186638002214472
138480 1 18410575089401612576
14251717 144 18339073925408687447
14576447 43 17840856688555285231
14790565 3 17115800912734968112
15042514 8 17761773962466227202
15196674 1 18410856516700705088
15442244 35 18340491071226898537
15536298 74 18343021116238700552
16945 1 18194682570772155328
17804303 29 18197499528426823614
18186145 218 17676200273761652511
193761 8 18338517430775748836
19591789 44 17400932289118287276
200 152 18059000705954285207
20559304 39 18410292506470623376
20645477 70 18409722993665054519
21267235 1 18338807732005094403
21501502 16 18339089185427697904
21501925 9 18410846638666444546
221490 88 18335709389467906019
2334 1 18410855503093685005
23402539 116 18198893734830144215
23463225 33 18411419513898727749
23557571 272 17841718413803524342
23559900 14 18411130308450480210
2748010 2 18410284805024802964
3071541 250 18411143515311359124
3071541 37 18262806284379347084
3091708 16 9140577170954350496
335352 9 18194683661878627677
5104073 3 18411700954573788187
54173680 148 17834394523700502178
5493415 88 18339636729443893032
7364860 26 18413107286360653208
8809292 202 18261117339666098107
9709674 26 18335703887783637387

> <PUBCHEM_SHAPE_MULTIPOLES>
310.42
6.45
2.92
0.6
2.98
1.11
0
-3.56
0.01
-2.03
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.747

> <PUBCHEM_SHAPE_VOLUME>
172.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$