64159898
  -OEChem-04242419103D

 33 34  0     1  0  0  0  0  0999 V2000
   -2.4137   -1.9542   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5598   -0.0800    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    1.0528    0.2703 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9177   -1.0578    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -0.9809    0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089    0.0014    0.4121 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4845    0.4599   -0.1932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2691    1.3910    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    0.4308    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    1.4470    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    0.0372   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -0.9377   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449    0.0742    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    0.0283   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.1853   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.1376   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    1.1765   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.1467    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    0.0104    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    0.8259   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    2.4018    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    1.0331    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -0.2532    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    1.4254    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    1.8820   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    2.0737    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.7382   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -0.9482   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -1.9068   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    2.1001   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -2.0443   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    2.0964   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911   -2.0728    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
64159898

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
13
30
20
3
15
33
14
4
32
12
28
22
2
11
19
16
7
29
21
18
8
31
9
6
26
5
10
23
24
17
27
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.06
11 0.14
12 0.57
13 0.57
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.13
2 -0.57
29 0.37
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.52
5 -0.49
6 0.91
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
6 14 15 16 17 18 19 rings
6 5 7 8 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
8

> <PUBCHEM_CONFORMER_ID>
03D3009A00000001

> <PUBCHEM_MMFF94_ENERGY>
45.7907

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18412263935114277532
11089746 13 17846771923172346341
11315181 36 18408042931207553825
12107183 9 17689717458859116281
12236239 1 18408040714671872818
12251169 10 18410294709234952133
12507557 5 18272652354886871073
12596602 18 18408603647588051744
12730499 353 13039188125932763308
12916748 109 17203615865259756440
13167823 11 18335421278882488099
13403585 85 18343861117374000177
13533116 47 17489309624957519022
13668630 136 15719397230711331041
14251764 18 18335139816685002541
14341114 176 18412830166248503202
14386348 63 15285359509219132297
15527383 91 18113336418693902364
1813 80 17023191483267099134
19050596 39 18409732884568269476
19489759 90 18131913750113917321
200 152 18410008849075526437
21065198 48 18340207388473324584
21150785 3 11963396220101740738
21267235 1 18335710428923500310
221357 26 9079117747837134882
22224240 67 18114177567096484064
23402539 116 18343578556265981229
23559900 14 18270394005411453425
26918003 58 18040438806346216825
300161 21 18412258428496647285
34797466 226 17489315213126539996
3545911 37 18343304755704796708
4073 2 17968663830042005154
42 15 18187367623023425437
4214541 1 18410012122278657309
5104073 3 18337113474406147337
542803 24 17632296769768558956
59755656 215 18130234765983722806
59755656 520 14117796908215164269
67856867 119 18265053702825613788

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
15.01
1.49
0.81
0.84
0.13
0.05
-0.64
-3.76
-0.25
-0.01
0.23
-0.06
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.554

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$