338258
  -OEChem-04272400073D

 24 25  0     0  0  0  0  0  0999 V2000
   -5.5121    0.9286    0.0046 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -2.5104   -0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.5153    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    1.6163    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -0.4381   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    1.5464    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.5715   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.7429   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.2906   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -1.2865   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.9115    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.5194    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -0.4601   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    0.9551    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -0.0007    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.0587   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    0.2883    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -2.3781   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.7406    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.6351   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -0.8854   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    2.5626    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755    0.1734    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.2792   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
338258

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.62
11 0.62
12 -0.15
13 -0.15
14 0.69
15 -0.15
16 -0.15
17 0.18
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.37
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 14 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0005295200000001

> <PUBCHEM_MMFF94_ENERGY>
48.1396

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411134749314879830
11471102 20 18410573985473224054
11543360 7 15482393174475910792
12236239 1 17775284954626751895
13581323 91 14851601085577250979
14993402 34 17489870448927950133
15219456 202 18114183042399252779
15342168 16 18262243325487773325
15375358 24 18186800296387507696
15653759 3 17167582704469357377
15775835 57 18202283623720287157
16945 1 18410855477777555366
17834072 33 18343298189259093855
1813 80 17699582337872928958
18186145 218 18409167696942402110
18785283 64 17533234174116250925
19049666 15 17677604255336172903
19784866 34 18340202016002129960
200 152 18059851766186779173
20279233 1 17967253104572179635
20645476 183 17703502285883002559
20645477 56 17894348886976256223
20645477 70 18340485573521359062
22854114 59 18114183042789467459
23048698 100 18202004300427350203
23402539 116 15051739664286066041
23402655 69 18273213097295329629
23557571 272 16733264551851666182
23559900 14 17168432558286254498
25 1 18408881867042711982
2838139 119 18050844417558664797
296302 2 18333731337984343529
34934 24 18413103987424719842
4072396 5 18337658768534868104
474 4 18339924925823187672
5104073 3 18335980943117370099
602551 16 16153720867796694073
77492 1 17704070677222448559
8272917 22 18342460292199457335

> <PUBCHEM_SHAPE_MULTIPOLES>
324.15
9.03
1.7
0.96
3.1
0.24
0
-3.24
0.04
-1.92
0
0.97
0.1
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.518

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$