68897461
  -OEChem-04182412063D

 32 33  0     0  0  0  0  0  0999 V2000
   -5.6397    0.7036   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    2.4140    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    2.5228   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -1.8433   -0.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -0.4953   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -0.5059   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -0.9144   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.0806   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    0.8046   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -1.3924    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    0.4201    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    0.3101   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    1.2074   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -0.9898    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -0.0570    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729   -1.4262   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -2.2697   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    1.8562    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059   -0.2644    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -1.9906   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    0.9868    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    1.5320   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -2.4090    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    2.2196   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187   -1.7368    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    0.6251    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.8208   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -3.3459   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875    0.2183    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535   -0.5730    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344   -1.1175   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    3.3808    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  3  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68897461

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
9
8
2
3
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 0.09
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.63
19 0.28
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.5
4 -0.62
5 0.03
6 0.34
7 -0.18
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 18 anion
6 4 6 11 15 16 17 rings
6 5 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
041B4AB500000001

> <PUBCHEM_MMFF94_ENERGY>
70.5013

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17168151096093757945
11045977 3 18186525423324228771
11405975 8 18410013243017260515
12107183 9 17619633484225250011
12236239 1 17418091014194301767
12403259 415 18114455687260943341
12616971 3 17917705803932129791
13081056 2 18408321077631946437
13167372 99 18130231450295376369
13167823 11 18343016709776861135
13533116 47 18413390929926407891
13675066 3 18040722484899781939
14170010 4 18342173371857985664
14341114 176 18410297994863821252
14866123 147 16827842085652902930
15196674 1 18410012178081336733
15536298 74 18410292531713049524
17834072 33 18343580768042535919
17844677 252 18411707552234521041
18186145 218 17968087625202179874
19433438 28 18186801366288096853
200 152 18059853944115207803
20645477 56 18260829302453748863
20645477 70 18343022138483680502
21033648 29 17822559543684854957
21065198 57 18408887343120973523
21267235 1 18410301271924160479
221357 26 18409729517350917100
221490 88 18335429001550392450
22289505 5 18337388249782547516
23402539 116 18412257316870394143
23557571 272 17676204633195539717
23558518 356 17974280229931675002
23559900 14 18408603677599996818
3060560 45 18060425699189650918
350125 39 18410014312311149117
351380 180 18410009923102278023
3545911 37 18409449193351491180
4073 2 18041286563855096435
4214541 1 18409167675836564183
474 4 18188209921992432820
495365 180 18130217250953881242
5104073 3 18409450310502158739
5281201 14 18408605837968462428
5374978 207 18407757040904028353
542803 24 17274823536841003619
7364860 26 18341893013519913808
77779 3 18409731768003522263
8272917 22 18272092669177166654
9709674 26 18262242221565503707

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
13.19
2.21
0.72
12.92
0.7
-0.05
-0.66
-1.1
-2.96
-0.07
-0.13
0.2
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.363

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$