54679218
  -OEChem-04252422413D

 35 36  0     0  0  0  0  0  0999 V2000
   -7.2314    1.3551   -0.0362 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -2.4578    0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    1.5438   -0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    1.6803   -0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -2.5985    0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -0.3910   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    1.6312   -0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.5032    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -1.2295    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.9733   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    1.0261   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -1.2187    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -1.0239    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    3.0894   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -0.5969    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -0.6127    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -1.2559    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    0.7285    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -1.3451   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592    1.3371    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520   -0.7365   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830    0.6046   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328   -0.6930    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -2.1148    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.6941   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    3.4282   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    3.4726   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    3.4933    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    0.4202   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.3379    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    1.3339    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -2.3909   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -2.9441    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482    2.3810    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4189   -1.3194   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679218

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.62
11 0.69
12 0.08
13 0.3
14 0.3
15 -0.15
16 0.03
17 -0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.18
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.45
34 0.15
35 0.15
4 -0.57
5 -0.53
6 -0.42
7 -0.42
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 16 18 19 20 21 22 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
034256B200000001

> <PUBCHEM_MMFF94_ENERGY>
76.0303

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17977946774956635442
10595046 47 18342173393232790127
11471102 20 18409729595214151254
11578080 2 13697027079819670252
12107183 9 17764874593788065619
12236239 1 18059855077902132535
12403259 415 17894905197052663141
12788726 201 17346325847996262769
13167372 99 18341897329967724105
13167823 11 18342736351544180527
13785724 45 17907578021698549962
14251764 18 18334852844830595992
14341114 176 18410017628526814603
14464042 87 17989211408604832177
14528608 73 18413107285891206983
15183329 4 18341616992471375505
15196674 1 18411138056534474361
17834072 33 18342174492433123135
17844677 252 18410864282587314171
18681886 176 18201994447851709018
20157964 124 18411700963728133327
20511986 3 18201143417309043001
20612939 158 18409451388079863869
20645477 70 18341896268541206694
21267235 1 18412271626984226583
21421861 104 17895460446172219794
21709351 56 18412256234069189191
221357 26 18410291367919532077
23402539 116 18202558489006080055
23402655 69 18342737450707499223
23557571 272 13686303452529688659
23559900 14 18342733010070095843
245318 6 17245280947629861797
29717793 49 17775006760525085782
3004659 81 18410011018102725808
335352 9 18410577280262052446
34797466 226 16988569051587636749
350125 39 18409448081050394332
351380 180 18410855481919665297
3545911 37 18410856547498725203
4073 2 18041285456164854275
4214541 1 18411699889970530495
4340502 62 16443062798859866434
474 4 18334576879911914691
5104073 3 18334859437552875939
543358 83 18411421700327381202
59755656 215 18409169874448389359
59755656 520 17531246163025801707
602551 16 15647628876708353090
633830 44 18335413612455847479
67856867 119 18342170102939564945
8272917 22 18412827962688168230

> <PUBCHEM_SHAPE_MULTIPOLES>
421.18
15.31
2.56
0.62
14.53
0.61
0
4.32
0.47
-2.31
0.05
0.19
0.01
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.081

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$