11138
  -OEChem-05082410143D

 21 21  0     0  0  0  0  0  0999 V2000
    3.6050    0.3104   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    2.9107   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.5094    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -1.9266    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    3.6805    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -3.2523   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -0.3878    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    1.3245    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -1.0077   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.9604    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.3718    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    0.3405   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -0.7678    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    2.7300    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -2.0337   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    1.7440    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -2.4230    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    0.6239   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.0434   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    3.8617   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -2.2093    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11138

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 0.63
14 0.63
15 0.63
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.57
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00002B8200000001

> <PUBCHEM_MMFF94_ENERGY>
47.2009

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.923

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17257653318168839068
10967382 1 17329711436155801668
12553582 1 18338519767127246550
13380535 76 17836640825523447574
14648413 74 17831859427680657059
15042514 8 18264774250904755827
15442244 35 18268435822747620363
15490181 7 17691417312663059631
15490181 8 17544745742883304867
16945 1 18266741285928435814
17990270 104 17905321089245289675
19021347 4 17834114143386375720
193761 8 18338516468608180965
19591789 44 17546734746448764199
20510252 161 18270678641288655328
20645476 183 17612903420944206606
20645477 70 17400063666617677775
20711985 365 18337671906328532518
20871998 184 18273214170857831766
21524375 3 17695898930521228244
2334 1 18266458887291013990
23402539 116 18270666568367590943
23419403 2 17467306383151554108
23526114 1 17690280829724470365
23530152 11 17690280413371183445
23552423 10 17691971883230478879
23557571 272 18272099283885296660
23559900 14 17767404583731268478
257057 1 18338791342098500590
2748010 2 18268700770041069596
305870 269 17185031661891866156
3071541 12 17762342813419610117
3071541 158 18045494468010937621
3071541 250 18049737500620293102
3071541 37 17254555418477401759
3091708 16 9279923763872300400
352729 6 18050286972739518485
43471831 8 17472417651667795017
54173680 148 18337954489179789803
7364860 26 17690562309138735371
81228 2 18411138017436644363

> <PUBCHEM_SHAPE_MULTIPOLES>
273.48
4.15
4.01
0.58
2.63
2.46
0
-2.54
0
-2.54
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.224

> <PUBCHEM_SHAPE_VOLUME>
151.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$