68801490
  -OEChem-04242409193D

 33 34  0     0  0  0  0  0  0999 V2000
    0.1343   -1.7560   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.3008   -0.7261 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    2.3303   -0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668    0.1874    1.5255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.0988   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    0.1219   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -0.5817   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.0401   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.1919    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -0.9264   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    1.0332   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    0.1655    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    1.2137    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -0.9047   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -1.2334    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    0.7529    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -1.5137    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -0.5206    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    1.1206   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -0.4429   -2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    1.2449   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    2.0133    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -1.7667   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    2.0528    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -1.7278   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -2.0582    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    1.5173    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -2.5049    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -0.7390    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    3.0313   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    2.5777   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4312   -0.5717    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525    0.9636    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  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 16  2  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 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68801490

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
34
36
30
4
29
13
8
2
31
33
28
35
3
27
32
14
19
6
5
10
20
17
18
39
40
11
12
23
24
15
38
37
16
22
21
25
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 0.1
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.55
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.9
5 0.2
6 -0.14
7 0.57
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 6 9 10 12 13 14 rings
6 8 11 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0419D3D200000001

> <PUBCHEM_MMFF94_ENERGY>
72.9533

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18410856564578432648
10912923 1 18343015635755026927
11046707 91 13623531246888217741
11552529 35 18192149510788861435
12107183 9 17763180241663238914
12236239 1 18202561796109733752
12251169 10 18407758140194188078
12363563 72 15502381101535420765
12507557 5 18336536153492438900
12596602 18 18410854377812351594
12633257 1 18408323293529311099
12916748 109 15195289733217848763
13583140 156 17895459354701880639
13675066 3 17846772980050708454
1420 369 16370730322519637571
14252887 29 17385437713883390068
14341114 176 18409451362547320082
14341114 328 18271813431930703321
14386348 63 16081087069319977987
14848160 23 16950562203512709819
14849402 71 18266454490316343384
15183329 4 8070037649280375387
15880784 105 17894352206833008561
17870717 6 13334734592441971251
17959699 21 12319741370894127186
1798214 20 11169912796738141344
18222031 100 14923947855310151742
19050596 39 18413387652729243519
193927 3 15140972724849796233
19862831 5 10519985971664346478
200 152 8574434253082671430
20374829 77 14201398292165467943
20432913 95 17531245041247610954
20645477 56 15769771372838279845
20671657 53 13262404362296221223
21065198 48 18411979161027586157
22854114 59 18260827098523479470
23402655 69 10231756721268891050
23403322 49 14345794937895708057
23503953 91 18342452647036162451
23557571 272 14692278608033266997
23559900 14 13479136829956030015
26918003 58 17821447959035390929
2916195 48 15482659200022728298
3472631 163 16271916147284827000
351380 3 13045947906303705737
38570 142 18118985804486404708
4028521 119 13830132780361534179
42 15 18187362112648975846
5104073 3 18339632464673562314
5352402 22 17749108850944332954
633830 44 18060421313247034094
960060 61 8862942775352846626

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
12.31
1.6
1.24
2.28
0.26
-0.01
0.6
-5.86
-1.11
0.04
0.7
-0.03
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.31

> <PUBCHEM_SHAPE_VOLUME>
193.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$