1576
  -OEChem-04242412553D

 25 25  0     1  0  0  0  0  0999 V2000
    1.2112    1.1109   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    0.0732    0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.6811    0.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8051    0.2390   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -1.9073   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    0.1097   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.1315    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    1.2271   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    1.2497    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -1.2553    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    1.1034    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.1378    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.9976    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -1.6214   -1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -2.5832   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.4784   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -0.5246    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.0246    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    2.2037   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.7089    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    0.9929    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497    2.0258    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -2.2209    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.9736   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -0.2339    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1576

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
6
18
22
5
21
4
7
13
19
17
9
14
2
3
15
11
20
12
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
12 -0.15
17 0.36
18 0.15
19 0.15
2 -0.9
23 0.15
24 0.15
25 0.15
3 0.33
4 0.42
6 0.09
7 -0.15
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000062800000001

> <PUBCHEM_MMFF94_ENERGY>
30.5579

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341608183461978401
10857977 72 18261107495621654353
12251169 10 18261942029579752952
12326174 3 16845302609410933094
12382932 28 18408882962095796985
12696612 119 18113901597561211828
12932764 1 17988929976297816415
14144814 61 18186805768307698481
14325111 11 18339080393655743877
15219456 202 18343300340663117122
15775835 57 17846497066676850782
16945 1 18337118972328146071
17804303 29 18195252122143395998
20201158 50 18413387622559139835
20361792 2 16081083779433142430
20528008 55 18341041982523989721
20559304 39 18261124014076599757
20645464 45 18412539890572696715
20711985 327 17313099765654905316
20715346 28 18409729525998769951
20871998 184 18270684293719233495
21501925 9 18187363293939068547
23552423 10 18040726882666789719
2748010 2 18335423400770373431
3248919 1 18186523232590194791
369184 2 17989204828725041795
5084963 1 18335994055894961085
7364860 26 18337403732897166948

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.29
1.67
0.94
0.31
0.33
-0.01
-0.3
1.23
-0.4
-0.05
-0.47
-0.2
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.554

> <PUBCHEM_SHAPE_VOLUME>
137.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$