54712522
  -OEChem-04252407083D

 36 37  0     0  0  0  0  0  0999 V2000
    7.0613    1.7195    0.2451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.0468    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -3.0143   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    0.5697    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -3.1503   -0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    0.8626    0.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.2527    0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -1.0943   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    0.3638    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    2.2918    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    0.1055    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -1.9469   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -1.6657   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -0.9126   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    3.0287   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.6506   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.4252   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.7365   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -1.3046    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    1.4696   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271   -0.5716    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.8154    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    3.9789   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    2.4868    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    2.6308    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233   -1.8036   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    0.0842    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807    2.7887   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -2.4728   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.2921   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -2.3850    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    2.5493   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599   -1.0945    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -3.4586   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    4.4858   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605    4.2655   -0.3522 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 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  3  0  0  0
 14 27  1  0  0  0  0
 15 23  2  0  0  0  0
 15 28  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 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54712522

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.44
11 0.69
12 0.62
13 0.08
14 -0.15
15 -0.29
16 0.03
17 -0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.18
23 -0.3
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 23 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
6 16 18 19 20 21 22 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
0342D8CA00000001

> <PUBCHEM_MMFF94_ENERGY>
73.6381

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18336824286164278484
10411042 1 17836364127084204871
10595046 47 18410009983675126754
10670039 82 18263381273384679540
11595378 159 17895180091633496320
12107183 9 17974840680319372290
12236239 1 18187363251016107226
12390115 104 18129114324695489401
12596602 18 17022906791233438768
14251764 75 17910964534876482105
14508225 48 18125987502994987423
15042514 8 18338523057547079011
15196674 1 18412827993295842290
17844677 252 18411426090158601410
20645477 56 18272654549546386034
20715895 44 17977942389177542512
21065198 48 18336260219888716338
21236236 1 18271525390091908919
21315764 268 18410289199219614172
23227448 37 18412544297214482405
23402539 116 18271520991723612270
23559900 14 18201432640370138168
245318 6 16955362847600775364
350125 39 18412827997063639873
3545911 37 18343305860128654594
4073 2 18187651366650756202
4214541 1 18411983546542740240
5104073 3 18409166615333421570
6327066 14 18263356989302367173
7808743 9 18411134736403513512
9981440 41 18335144159240486867

> <PUBCHEM_SHAPE_MULTIPOLES>
441.76
13.94
3.68
0.73
18.41
1.73
-0.02
5.97
1.62
-4.14
-1.01
-0.23
0.25
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.582

> <PUBCHEM_SHAPE_VOLUME>
246.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$