439219
  -OEChem-06042102403D

 35 35  0     1  0  0  0  0  0999 V2000
   -4.4835   -0.6919   -0.1050 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -0.7675   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    2.4153   -0.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    2.8928    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -1.0146    1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.5288    0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755   -1.6026   -1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -0.6502   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169    0.7418    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775   -1.8799    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -0.1636    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.4684    0.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0452    0.0583   -0.1573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0965    1.6486   -0.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7701    0.4993    0.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0917   -1.0005    0.4052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1984    0.5670   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -0.9786   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442   -1.0135    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    1.7014    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -0.0351   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    1.7065   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    0.5300    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -1.9979    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    0.4947   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    1.5051    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    0.2622    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    2.2405   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    3.5885   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.1311    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.7658   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -0.0341    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -1.2718    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -0.8021   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869    0.8684    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439219

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
33
17
29
41
40
18
9
27
13
6
23
37
38
20
34
32
22
21
26
8
16
7
25
5
30
3
14
35
15
39
24
19
28
4
31
11
10
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.7
11 -0.73
12 0.28
13 0.3
14 0.28
15 0.28
16 0.56
17 0.28
18 0.57
19 0.06
2 -0.56
27 0.37
28 0.4
29 0.4
3 -0.68
30 0.4
34 0.5
35 0.5
4 -0.68
5 -0.68
6 -0.55
7 -0.57
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B3B300000001

> <PUBCHEM_MMFF94_ENERGY>
3.6135

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.135

> <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18408887321904476444
12032990 46 18411421712911459721
12596602 18 14405179582113167030
13740256 8 18409171038595750259
13862211 1 18408881819935644178
14252887 29 18272369797446006834
14911166 2 18113621179304678970
15196674 1 18409450323392282561
15848700 24 18411699872743084692
15848702 151 18202287978521849686
16945 1 18335432218654652168
18186145 218 17967808375598653865
18222031 100 18270948107594977655
187816 3 17967537848393497074
19141452 34 17846494833436503015
193927 3 18341903995234597991
19784866 140 18261109617377995434
200 152 18342458140541790947
20374829 77 18335701628609292299
20388580 30 18408609171111250804
20612939 158 18261394481200012301
20645477 70 18336265746825453663
21267235 1 18409455791080764323
21452121 103 18271796982243416016
221490 88 18190749836923685355
23402539 116 18341328911829727862
23557571 272 18129665179783491668
23559900 14 18261950842362059856
2748010 2 18044105772224900248
2871803 45 18186513315516067453
29717793 49 18272365395800815463
4990 188 18407762529714262766
5104073 3 18341619260820737657
633830 44 18114177579591080029
8863177 126 17897179128838820867

> <PUBCHEM_SHAPE_MULTIPOLES>
337.06
11.02
2.13
1.01
4.41
1.42
0.07
-6.6
1.39
-0.37
0.02
0.04
-0.36
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.752

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
