5748792
  -OEChem-04182416113D

 42 43  0     0  0  0  0  0  0999 V2000
   -4.6019   -2.6188    0.4120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    5.0264    0.2217 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -2.3455   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171    0.9300   -0.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.2157   -0.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -0.2162    1.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.5035   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.3533   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    0.0523   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -1.1381   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.5884    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    1.2859   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -2.3785   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -1.2647    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -3.6843   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    1.8552    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    1.8389   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -2.4717    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -3.6843    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203    0.4771    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -4.9374   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    3.0183    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    3.0022   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    3.5920    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    2.0888   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.0697    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    0.8434   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    2.3525   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -0.6106   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    1.0916    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.4307    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.3862    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    1.4180    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.3891   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -4.6286    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -4.9834   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -5.8356   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -4.9712    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    3.4668    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    3.4379   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -0.3742    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -0.5889    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  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 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5748792

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
18
15
13
8
4
22
11
3
20
23
5
17
6
16
14
12
24
21
9
7
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.14
10 0.01
11 0.06
12 0.03
13 0.54
14 -0.15
15 -0.12
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.18
20 0.57
21 0.14
22 -0.15
23 -0.15
24 0.18
29 0.4
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.37
5 -0.87
6 -0.8
7 0.37
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
6 10 13 14 15 18 19 rings
6 12 16 17 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0057B83800000001

> <PUBCHEM_MMFF94_ENERGY>
62.8508

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 17909233087550688552
1100329 8 17834967738710631387
11056379 131 18339090388451025356
11582403 64 16518473770192495381
12523318 42 18339907312805723168
12788726 201 18262523731439483866
12969540 37 16896232314195150606
13004483 165 18192992849012502832
13140716 1 18050569848334997298
138480 1 16825307711155180620
14955137 171 17975424829967856259
15042514 8 18265618860444758171
15230672 131 18192160300875616622
15439362 3 17834955274609874260
15927050 60 18197218040644300199
17913733 40 18053678979461145857
17980427 26 17691959371700817085
20600515 1 17911256218725651853
20642791 105 18409724058453219833
20775438 99 16468914799810389311
21120745 212 17903943362864067244
23419403 2 17416676054657337521
23558518 356 18261400992138350243
23559900 14 16971107952414356079
266924 87 18411976936646425583
283562 15 18410853274275054015
3027735 51 18413951685025395287
3091708 16 9271214540974886504
3178227 256 17975712893968036403
3380486 77 18048898560590400783
345986 75 17970885959768059098
350125 39 18410296925696968192
4409770 3 18263067946645463279
474 4 17836920105719369360
532947 4 17763182436782014206
5385378 56 17835807400158308184
79837 15 18337953372620402304
9981440 41 18194120720299383161

> <PUBCHEM_SHAPE_MULTIPOLES>
475.95
8.87
7.09
0.99
18.69
2.07
-0.06
-4.24
-1.62
-9.77
-0.11
0.05
-0.62
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.664

> <PUBCHEM_SHAPE_VOLUME>
272.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$