54676871
  -OEChem-04262411473D

 44 45  0     1  0  0  0  0  0999 V2000
    3.5284    0.8956    1.4419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    3.3530   -0.0700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    2.3174   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.6563    2.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -2.4906    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    1.1868   -1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    2.9636   -1.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -2.1252    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.6400   -0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -3.0551   -1.4434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    0.2317    0.8422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5781    0.2180    0.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1001    1.6555    0.5103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5303   -1.1833    1.0768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5944    0.9652   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -1.1608    1.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5400   -0.6267   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    0.5552   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.6789    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    2.5186    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    2.1610   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -1.7512   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -2.4644   -1.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0456   -3.5469   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    0.8072    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -0.1948    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -1.9050    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -0.5581    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -0.3602   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -1.4249   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4063   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    1.1676   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    3.5530    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    2.0912    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    2.6339    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -1.0506    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -2.4542    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    1.8739   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -1.7441   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -3.1102   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -4.0766   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -4.2831   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -2.3157   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -3.5478   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 31  1  0  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676871

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 -0.99
11 0.14
12 0.3
13 0.28
14 0.28
15 -0.12
16 0.28
17 0.14
18 -0.06
19 0.58
2 -0.29
21 0.71
22 0.57
23 0.33
3 -0.43
31 0.37
36 0.4
37 0.4
38 0.45
4 -0.68
43 0.36
44 0.36
5 -0.68
6 -0.53
7 -0.57
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 11 14 15 16 17 18 rings
6 3 11 12 13 15 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
10

> <PUBCHEM_CONFORMER_ID>
03424D8700000001

> <PUBCHEM_MMFF94_ENERGY>
59.0663

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.925

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17482564378776342411
10906281 52 18196086634605338216
11582403 64 16822415239718401837
12035759 4 15886586047979323261
12553582 1 17908711635181390210
12788726 201 17044017088259198614
13140716 1 18041550369916255745
13149001 5 18119243969915392053
13681431 1 18271526382102227592
15309172 13 18054793059253602656
16945 1 18259979358121753320
18915476 22 18342742952724005767
18981168 100 11314896599158085654
20600515 1 17614244833582533864
20905425 154 18261379053566280210
22182313 1 18260266361158697415
2260408 40 17760410890439624971
22802520 49 18336265648194284085
23114952 82 18410577257916751868
23419403 2 18192743131103145723
23557571 272 18186805781224248919
23558518 356 18192696870243119757
23559900 14 18116133525019966432
238 59 18268686429140039468
2748010 2 18260829306616678507
3060560 45 17979086198997029148
394222 165 11517157342640583757
484985 159 13681214685019570190
5262128 65 18125991664079506780
5845 1 9575839601785538267
81228 2 17551229562967890728
84936 31 18060703896362301174
9709674 26 18336535036885039109
9925002 15 14662706757615442599

> <PUBCHEM_SHAPE_MULTIPOLES>
452.47
5.66
4.39
1.87
1.46
2.77
0.15
-0.42
0.64
-3.4
-2.36
0.58
0.35
2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.908

> <PUBCHEM_SHAPE_VOLUME>
260.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$