53301241
  -OEChem-05012417153D

 43 46  0     1  0  0  0  0  0999 V2000
   -5.9265    0.2953    0.5488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -1.2381    0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -1.7952    2.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    0.8934   -2.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -0.7806   -1.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   -0.4673    0.8452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2016   -1.1578   -0.4437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8676   -0.5720    1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -0.7829   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    0.9686    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -0.4663    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -1.2470    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    1.4242   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.5021   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -0.7725   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -0.1382    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    1.8706    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -1.8007   -2.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    2.7602   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207   -0.4290   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -0.1153    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    3.1963    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    3.6436    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.9473    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   -1.8439   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -2.2500   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -1.5474    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    0.2093    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.0237   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    0.0961    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    1.5488    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -2.1559   -2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -1.4144   -3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -2.6346   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    3.1306   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -0.4153   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    3.8752    2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    4.6741   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -2.9996    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -1.5082    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -2.2614   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -0.7957   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -2.3771    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301241

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
3
9
4
8
2
11
5
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.14
11 -0.14
12 0.66
13 0.09
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 0.3
19 -0.15
2 -0.43
20 -0.15
21 0.18
22 -0.15
23 -0.15
24 0.28
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.66
6 0.2
7 0.44
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
5 6 7 8 9 11 rings
6 10 13 17 19 22 23 rings
6 5 6 7 10 13 14 rings
6 9 11 15 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
032D4FF900000001

> <PUBCHEM_MMFF94_ENERGY>
73.734

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17102609371192068617
10863032 1 18054777657484658471
10948715 1 17911800494087858821
11578080 2 17607274178923077033
11582403 64 17627224903261419800
11640471 11 17838030947755663201
12788726 201 18046337536127315898
13132413 78 18189898608491017280
13134695 92 18409444778141110484
13149001 5 18187655746747238978
133893 2 17611704128699149170
14817 1 13248651442953362002
14955137 171 18410301276319718515
15163728 17 17756156935169324053
15238133 3 18191885430967353921
16945 1 18261936540184150720
17980427 23 17202746185800507465
17980427 26 18053649558977268484
1813 80 18271530784375485118
18981168 100 17896612875907368033
20600515 1 18189067399360066350
21330990 113 17274259414483031310
21756936 100 17325208923161477836
23175994 123 18188495674666899739
23352939 185 17386581154426321646
23419403 2 18189591913798771172
23559900 14 16877665678087526235
238 59 17414461646728632445
5845 1 11750826708610044872
5895379 119 17631186186295928041
6823239 73 16153431666553683897
9981440 41 17548684640005227288

> <PUBCHEM_SHAPE_MULTIPOLES>
493.77
7.02
3.02
2.4
8.73
3.16
0.81
-2.49
-1.26
-3.79
0.07
-1
-0.64
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1086.711

> <PUBCHEM_SHAPE_VOLUME>
268.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$