134780
  -OEChem-04172420523D

 31 33  0     1  0  0  0  0  0999 V2000
   -1.5507   -0.0500    2.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.3869   -0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -2.0895   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -0.2728   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    0.2578   -0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -0.1781    0.9640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    2.1398    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    0.6243   -0.1682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1691    0.0919   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.4734   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    0.0807    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    1.1713   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -1.0456   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    0.3792   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.9613   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261   -0.0423   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    0.7869   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -1.9647   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.2127   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -1.5752   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.7173   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -0.9993   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    0.5033   -2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402    0.0507   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.5620   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -0.5141    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -3.0120   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    0.0492    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -2.3318   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    2.3984    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    2.8608    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134780

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.06
11 0.57
12 0.54
13 0.54
14 0.09
15 0.09
16 0.57
17 0.1
18 -0.15
19 -0.15
2 -0.57
20 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.4
4 -0.57
5 -0.42
6 -0.49
7 -0.9
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 cation
1 7 donor
5 5 12 13 14 15 rings
6 14 15 17 18 19 20 rings
6 6 8 9 10 11 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00020E7C00000001

> <PUBCHEM_MMFF94_ENERGY>
59.2878

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.839

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17895485730396770938
11471102 20 18410293610229693804
11615757 297 18272934907762781050
12236239 1 17632577141318339813
12403259 415 17967810531429786677
13140716 1 18195239151874886312
13581323 91 16128656323336071791
13760787 5 18201431476380896037
13862211 1 18339360748211031958
14386348 63 17967256390200912667
15219456 202 18113899359914743101
15309172 13 18411986857625090654
15375358 24 17967250918402067088
15848702 151 17916873400241257214
15961568 22 16371014069755978372
16945 1 18411984625012067670
17349148 13 18131349691689967270
1813 80 17915194420753844966
18186145 218 18343864411708420054
200 152 18272647926986039603
20279233 1 17822015297896944642
20645477 70 18409448055586370326
21065201 7 16588022389995177035
21267235 1 18341337704107980254
23175994 123 18187369804914602957
23184049 59 18412547595976095334
23402539 116 14979948147656354901
23557571 272 17167860829218752957
23559900 14 16950567640872968570
2748010 2 17836363745047347574
474 4 17844516923951326784
5104073 3 18410012105130359465
69090 78 18335419084281034299
77492 1 17632858611804943325

> <PUBCHEM_SHAPE_MULTIPOLES>
373.17
9.05
1.79
1.1
4
0.22
-0.25
-0.56
0.6
-2.14
0.08
1.2
0.01
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.419

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$