56846676
  -OEChem-04242416153D

 44 47  0     1  0  0  0  0  0999 V2000
   -1.4176   -2.2606   -1.8893 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -0.3319    2.1256 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822    1.5615   -0.2681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    0.6598   -1.8864 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -0.3507    0.0394 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -1.6571   -1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    2.3783    0.5781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    3.2321    0.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    2.8014    0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    0.3248   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    1.6040    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.4675   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.2707   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -0.0029   -0.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8171    1.3662   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -0.7046   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    1.1792   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    0.7138   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -0.5325    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    2.3125    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -1.2663    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    1.5763   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -2.3351   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -1.3535    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    0.8620   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -3.4914    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -2.5097    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -3.5787    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    2.3092   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    2.1059    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -1.4430   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    0.0641   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.1172   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    1.3235   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.2930    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -0.1750   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.0274    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -0.8580    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -1.4338    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    4.1504    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    3.1754    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -4.3233   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.5774    3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -4.4790    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 22  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846676

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
11 0.14
12 0.06
13 -0.12
14 0.42
15 0.03
16 0.49
17 -0.12
2 -0.19
20 0.49
21 -0.14
22 -0.04
23 0.19
24 0.19
25 1.16
26 -0.15
27 -0.15
28 -0.15
3 -0.34
4 -0.34
40 0.4
41 0.4
42 0.15
43 0.15
44 0.15
5 -0.34
6 -0.57
7 -0.62
8 -0.45
9 -0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 6 acceptor
1 8 donor
1 9 donor
3 10 18 19 hydrophobe
3 7 8 20 cation
5 8 9 17 20 22 rings
6 10 11 12 13 15 16 rings
6 21 23 24 26 27 28 rings
6 7 13 14 15 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
34

> <PUBCHEM_CONFORMER_ID>
0363695400000002

> <PUBCHEM_MMFF94_ENERGY>
78.6629

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18267598901473832782
10162869 55 8502365682258744717
10906281 52 18272105893466042164
1100329 8 18337390542957765617
11578080 2 16842470451983114307
11582403 64 14880235963373764103
12035758 1 18267884919918904619
12293681 25 18200054883512700718
12293681 4 18340209686591992745
12422481 6 17982202146864459115
12553582 1 17764882677080182982
12592029 89 16588590794594169489
12788726 201 18410290345775130194
13140716 1 18198347462176678376
13149001 5 18337666541851219301
133893 2 16955638429190517905
13583140 156 17240496826792998680
14787075 74 18412258458788525221
16945 1 18273214192301117044
17349148 13 18341610400134634188
20197701 30 18041272162903079211
20567600 347 18116440232697438643
20600515 1 15149090719555291769
20691752 17 18119825607482820076
21421861 104 17760653568886942929
22182313 1 17987822790228218694
22907989 373 17978550608233664972
23402539 116 18343292661145833500
23419403 2 17415837152659197555
23557571 272 18339086011731540322
23558518 356 18268165170539953860
23559900 14 18411985754762403700
2748010 2 17912081960527486452
3380486 145 17908437088139363633
3383291 50 18192999223277779298
35225 105 17605586368244698475
352729 6 18341059596174483732
404807 78 17459180941658854919
4340502 62 17677055638226526209
44802255 64 17313107419603515126
57527295 17 17758084353272442646
5845 1 10590897771559742067
59554788 281 18188215286438104234
70251023 43 17620744424445067254
7226269 152 18410283710219677056
81228 2 18263663885873237794
9709674 26 18272941505439339436
9981440 41 18272929393647544518

> <PUBCHEM_SHAPE_MULTIPOLES>
519.05
7.03
3.82
1.65
6.48
1.22
-0.03
-2.15
1.22
-3.67
-1.31
-0.16
1.02
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.596

> <PUBCHEM_SHAPE_VOLUME>
278.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$