54715436
  -OEChem-04252409113D

 43 44  0     1  0  0  0  0  0999 V2000
    0.0722   -3.0553   -2.3169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -4.0634   -0.1657 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.5064    1.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    1.4391   -2.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    2.2617    1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.3997    2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -0.1090   -1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    0.0770    0.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    1.7099    0.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    0.4603   -0.8561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3266   -0.5279   -0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2648   -1.8154    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2725    1.7520   -1.5159 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6734    0.7117    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    2.7738   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    3.1289   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    1.9395    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -2.6139   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -2.7454    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.4277    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    0.2357    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    0.9106    1.1337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0307   -0.1359    2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.0153   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -0.7609   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    2.1905   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    3.6774   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    2.3716   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    3.8184    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    3.6670   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    0.3794    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -2.0576   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.6530    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -3.0264   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.2478    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    2.2658   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    1.5784    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    1.4806    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -0.7321    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206    0.3330    2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -0.8302    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    2.4606   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377    2.1632    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  9 22  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54715436

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
4
3
2
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 0.14
11 0.3
12 0.28
13 0.28
14 -0.12
16 0.14
17 -0.06
18 0.58
2 -0.29
20 0.71
21 0.57
22 0.33
3 -0.43
31 0.37
36 0.4
38 0.45
4 -0.68
42 0.36
43 0.36
5 -0.53
6 -0.57
7 -0.57
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
6 10 13 14 15 16 17 rings
6 3 10 11 12 14 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0342E42C00000001

> <PUBCHEM_MMFF94_ENERGY>
52.9061

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 18268138949859589761
12156800 1 13055021273555596381
12633257 1 16878222056372090281
12788726 201 17478881040477500343
13134695 92 18053671269835963143
13681431 1 17981352009157746199
13965767 371 18335975419953321049
14617773 55 17398095540634445628
14955137 171 18336000704641596034
15490181 8 18338800116975298623
16945 1 18410285891667314146
20600515 1 17460881678669165488
21524375 3 18269559514545134265
21731228 192 18268153234857233713
22112679 90 16610273554936707686
22149856 69 9317291140413777544
23419403 2 17834945383104688182
23557571 272 16905535256360667884
23559900 14 18044118799398694873
2748010 2 17689404137164226274
3797600 57 17392794713583563129
576247 118 17693661415710754095
5845 1 10366489793287994745
6438718 38 17329177043376777377
6442390 28 17694821744492341739
7364860 26 18200042728812625141
81228 2 17190956363060278215

> <PUBCHEM_SHAPE_MULTIPOLES>
437.76
5.06
4.41
2.17
7.49
2.79
-0.56
-3.02
3.09
-3.45
-1.4
-0.47
-0.23
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.81

> <PUBCHEM_SHAPE_VOLUME>
252.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$