54725672
  -OEChem-04262401043D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.6783   -1.6815    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    2.8108    0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    1.3939   -1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -1.1977   -0.8137 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0437    0.5460    0.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    2.0534   -0.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.2814    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -0.0891    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -0.5496    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -0.2329   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    1.8640    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.1224   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -1.4259    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9039   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -1.2135   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -1.7699   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    0.5601   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -0.7769   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -2.5987    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.5156    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    1.1697    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.9995   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -2.2129    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    1.9489    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -2.8110   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    1.3329   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377   -1.0447   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -2.6331    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -3.0325   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -3.3219    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54725672

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
8
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.03
11 0.69
12 0.62
13 -0.15
14 -0.15
15 -0.29
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.85
5 -0.42
6 -0.49
7 0.44
8 -0.14
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
03430C2800000001

> <PUBCHEM_MMFF94_ENERGY>
62.0844

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18408602577993494861
10498660 4 18113611261882392429
10756046 5 18261394378242057710
11127187 94 18411984624342031343
11640471 11 16081369678653455362
12553582 1 18410572915931766443
12670546 177 18260832630768534612
12707595 3 17346875646274155962
13296908 3 18130784568572414234
14790565 3 18051135792023587953
15295992 7 11819275606959834030
16945 1 18194956344825090345
17357779 13 18338227292928818367
18186145 218 18187078408489332036
19765921 60 17313101908622183168
19862831 5 18114466665218132104
200 152 17560803195695275054
20281475 54 18131074792508445690
20361792 2 16056876906067110088
20645476 183 17749670679979764419
20645477 70 17489303122466209854
20871999 31 18408324388835395407
21065199 12 9511457810532882382
21713013 43 18341902904397437534
22182313 1 18193255594090698161
22802520 49 18272083864414659736
23402539 116 18261386737811352998
23557571 272 18341880901437995552
23559900 14 18340199705615485112
24859131 72 10807934860112791805
2748010 2 18118944018458995737
2871803 45 18411702105957689342
3082319 5 18261114049968679206
3323516 105 18411697720394783080
5262128 65 18341629074778907836
7097593 13 11023829423278083316
7364860 26 17982164827334168633
84936 31 17344338115066116824
9709674 26 18410860953898086446

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
7.71
2.53
1.13
2.5
0.3
0.05
-2.67
-3.66
-1.22
0.07
0.27
-0.01
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.034

> <PUBCHEM_SHAPE_VOLUME>
192.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$