9549698
  -OEChem-04242418443D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.1603   -0.3743    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589   -1.8039    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -3.2476   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -3.3759   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    1.4073    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.7820   -0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    1.9290   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.7119    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    3.1019   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    0.7904    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.6269   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    1.3421    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    1.8659   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    4.4845   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -1.3262   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.6429    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -0.6913    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.6356   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    0.5903   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -2.7171   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -0.6095    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   -0.7148    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5886   -2.0882    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -2.7082    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -1.1311   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    2.3791    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    2.7732   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    4.5175   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    5.1830   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    4.7885    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    1.1371    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -1.1978    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.2964    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469    1.5081   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0335    0.0815   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5558   -2.5664    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -3.7311    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -4.1855   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9549698

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 -0.15
14 0.06
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.11
2 -0.28
20 0.63
21 0.09
22 -0.15
23 -0.15
24 -0.01
25 0.15
26 0.15
27 0.15
3 -0.65
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.57
5 -0.11
6 -0.51
7 0.03
8 0.12
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
3 3 4 20 anion
5 2 21 22 23 24 rings
5 5 6 7 9 10 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091B78200000001

> <PUBCHEM_MMFF94_ENERGY>
74.9606

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18114468928571588882
11197282 1 18411141294750801495
11796584 16 18114730552288324713
11963148 33 18409158935827004602
12107183 9 18341062831134489321
12422481 6 17489307443277358191
12623949 98 17988371386031899006
12892183 10 17989484112994761968
13402501 40 18408885157135932091
13911852 28 18411697664987671247
13955234 65 17981329203325114113
13989917 61 18120940770357096827
14251740 57 18342743996549044158
1454969 45 18337394963085800564
14790565 3 17038951105213799997
14866123 147 18124036724580706345
15042514 8 18338798888725616693
15250474 111 17911233138099554503
15352361 1 18409449189452123755
15927050 60 17403177496543126796
17492 89 18266175042099160366
1768 124 18272087262225057335
17959699 21 8646762300783921510
1813 80 17822010908419393013
20028762 73 18270398425059823671
20567600 70 18262233442783615563
21033650 10 16879069637849866645
21197605 99 18269555107941239938
21267235 1 18411703192774111272
21279426 13 18334287631513909839
21478907 32 18337955588892053033
221490 88 18125998274846519452
22950370 63 18409735045174468885
23424784 1240 18341336599784803646
23559900 14 18337663222643073457
2838139 119 8862946061177018457
3004659 81 17967813872756009084
3089732 80 18409451375480318231
312425 54 18131074779718424993
314194 84 18272362126956312517
316301 35 18265610984081509442
3421961 26 18339359781284175697
46194498 28 17531242932724871325
465052 167 18342742931059187454
5104073 3 18130785603570005440
5309563 4 18339644447099691078
54583773 228 18335428921027890606
7399639 24 18270101475669217608
7970288 3 18409446968822754091
8863177 126 18341051805330947710
9709674 26 18265894658176037728

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
14.79
4.57
0.75
15.54
1.34
-0.02
-15.63
-1.96
-1.76
1.14
-0.41
-0.05
1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.378

> <PUBCHEM_SHAPE_VOLUME>
250

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$