70637364
  -OEChem-05082415283D

 42 43  0     0  0  0  0  0  0999 V2000
   -1.3930   -0.9762   -2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.8981   -2.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    0.1284   -0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    2.4389   -0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257    1.1339    1.5306 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8102   -1.0648    1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    0.0399    0.9789 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1228    0.0894   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    0.9394   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    0.3184   -1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.8161    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -1.3030   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936    0.0461   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.1945   -1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    0.2562    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.3942   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    2.0247    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.4634    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    0.9049    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -3.6460    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    2.6733    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -2.7151    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    1.3533   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268    2.1135    2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -3.8063    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    1.9076   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    1.1695    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.6808   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    0.2025   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    2.1916   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    0.7709   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748   -0.6674    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925   -2.3069   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    2.5182    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -0.6383    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    0.4725    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -4.4949   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    3.6154    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -2.8391    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020    2.6195    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -4.7804    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -0.9381   -3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
70637364

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
22
28
24
15
14
35
18
27
13
31
10
30
19
8
33
34
11
38
21
26
17
29
5
25
3
6
32
9
20
2
36
39
23
7
4
16
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.65
11 -0.14
12 -0.14
13 0.66
14 0.06
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.66
24 -0.15
25 -0.15
3 -0.14
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.5
5 -0.52
6 -0.52
7 1.03
8 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 2 13 anion
4 8 9 10 14 hydrophobe
6 11 15 17 19 21 24 rings
6 12 16 18 20 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435D73400000001

> <PUBCHEM_MMFF94_ENERGY>
79.8622

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.841

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 18123184873556946446
11725454 13 17489594415511279704
12156800 1 13992904559416442634
12173636 292 18343301470012857722
12422481 6 17676778604177434675
12592029 89 17749654213064589191
12633257 1 18335412479217152784
12788726 201 17833577929763043239
12839892 36 18188512223682164019
14468879 13 17417543487405123980
14787075 74 18199475527274201417
14955137 171 17621055161028560647
1813 80 8646195983966776961
20602899 9 18117534397086033551
20681651 13 17970337338210639068
21756936 100 18201993292479055050
23419403 2 17259323996470899487
23559900 14 18129405789966578004
298252 57 17202779098361704613
35225 105 17906777813439724522
392239 28 18269573761516197347
4340502 62 18338529564627546273
539174 4 18261948527627888570
58807428 26 18337122158951215371
6287921 2 18123757443657174211
81228 2 17827941824458248983
9981440 41 17632578275274089294

> <PUBCHEM_SHAPE_MULTIPOLES>
474.29
7.32
3.77
2.39
6.82
3.76
1.33
-5.35
-4.32
-1.12
-1.73
-0.51
-0.56
-1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.047

> <PUBCHEM_SHAPE_VOLUME>
260.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$