5354979
  -OEChem-04252406213D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.3369    2.6785    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -2.6760   -0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    2.7840   -0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -2.7854    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    0.7300   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -0.7300    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    0.6671   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.6700    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.4254   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -1.4267    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    1.4699    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.4687   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.6935    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -0.6925   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    1.3823    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -1.3817   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.6909    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.6906   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.5034   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    1.2626    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.5063    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913   -1.2663   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    2.4624    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -2.4618   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    3.3831   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    3.1922   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -3.1946    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -3.3835    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    1.2315    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085   -1.2314   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354979

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.04
11 0.47
12 0.47
13 0.09
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
23 0.15
24 0.15
25 0.4
26 0.4
27 0.4
28 0.4
29 0.15
3 -0.9
30 0.15
4 -0.9
5 0.01
6 0.01
7 0.14
8 0.14
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 13 14 15 16 17 18 rings
6 5 6 11 12 13 14 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0051B5E300000001

> <PUBCHEM_MMFF94_ENERGY>
58.0691

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341041956923159819
10411042 1 17905890275380896539
10608611 8 18335417959120792173
10616163 171 18412267272093097351
10967382 1 18410856559645077314
10980938 120 18409449219174042490
11132069 177 18341607088329434659
11471102 20 18408880741560742590
13140716 1 18411136956600821360
13221675 6 18411138043296268078
14790565 3 18338249261597548532
15196674 1 18410856563934756869
15442244 35 18194682566392883090
15536298 74 18343021090590105602
16945 1 18409729560516711780
18186145 218 18412830178901550125
19591789 44 18194969766629681395
20559304 39 18409166580646361938
20645476 183 17753065074238035812
20645477 70 18335978693150559687
21267235 1 18410865355828166579
21501502 16 18411700989350185505
221490 88 18335429001175807138
2255824 54 18261959651820272076
22854114 111 18408604789896260620
2334 1 18411981394658486885
23388829 49 18340483365981573433
23402539 116 18201147819418400126
23463225 33 18410573955255498123
23559900 14 18269267963902480610
238 59 17830128585930175413
2748010 2 18411418410303148797
335352 9 17978510832488340717
34934 24 18412536613417593795
5104073 3 18410292514496108513
537710 114 18412546517844462409
7364860 26 18412826884914575078
84936 31 15767804187680726967
9709674 26 18409735066533585571

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
6.19
2.84
0.65
2.23
0
0
0
-0.01
-1.24
0
-0.06
0
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.293

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$