70120931
  -OEChem-05052414103D

 34 37  0     0  0  0  0  0  0999 V2000
    0.0378   -0.6653   -0.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.9824   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.4881   -0.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -0.2029   -1.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -0.4183    1.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -2.2551    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    0.1909    1.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    1.2155   -0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    1.0582    0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    3.1277   -0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.4041    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -0.1196   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -0.1233   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.1866    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.5321   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -0.9319    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -2.2508   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.2937    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.1073    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060    0.8146    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    0.4860   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    1.7191   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -0.6851   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -3.1303   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063   -0.8125    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.0943    3.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    1.7060    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -0.0175    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    1.0206   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -0.5058   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    1.2380   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514    0.7395   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    3.5652    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    3.6792   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 14  2  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70120931

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 0.3
10 -0.9
11 0.11
12 0.23
13 0.11
14 0.41
15 0.04
16 0.23
17 0.04
18 0.16
19 0.47
2 0.3
20 0.37
21 0.37
22 0.72
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.84
33 0.4
34 0.4
4 -0.57
5 -0.57
6 -0.57
7 -0.62
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
3 1 4 15 cation
3 2 6 17 cation
3 3 7 14 cation
3 5 7 19 cation
4 8 9 10 22 cation
5 1 4 11 12 15 rings
5 2 6 13 16 17 rings
6 5 7 11 12 14 19 rings
6 8 9 13 16 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
042DF5E300000002

> <PUBCHEM_MMFF94_ENERGY>
56.4814

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.128

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17846774109684966985
10498660 4 18269556044391615193
11471102 20 16056886844726973174
11595378 159 17967810522629024021
11640471 11 17894636911514569993
12107183 9 17829035520948025058
12236239 1 17603866727916668583
12390115 104 18128550279931751937
12403259 415 17203322364068571219
12596602 18 17458350762158869185
12730499 353 17346602959006462847
12788726 201 17318475432475056970
12969540 114 16487249985184150524
13134695 92 15698283313540031448
13583140 156 17989199382685924686
13911987 19 16486702475654184028
13965767 371 17463417109908405469
14252887 29 14996279193831842616
14341114 328 17821450175122867628
14739800 52 18264193876928904656
15209294 21 17894909624752683100
17357779 13 16487262049520529504
1813 80 14045204955963398620
18186145 218 16343694448046778058
18219364 16 16773797051466685727
200 152 16153702163631129919
20645477 56 18273218599385792995
20645477 70 16415490328774731902
20739085 24 16588585293152558714
21033648 29 17561073722357276040
21065198 48 17821722802297773313
21427221 339 17678169404207322409
21639500 275 15626213650011115691
221357 26 16271927069634619753
231179 274 17632574955222333550
23175994 123 16988574523307179496
23402539 116 18340200882009529463
23493267 7 18343581837056733210
23536379 177 18409729565502795162
23557571 272 18130231553158118399
23559900 14 18272098149892903774
25 1 16774079557182650638
26918003 58 14273453678315957741
341906 21 18409441458374217661
3633792 109 17386828574871476143
474 4 16951418795874390100
77492 1 17675922118647001103
7808743 9 18410857616582202257
9849439 229 17904482901251918677

> <PUBCHEM_SHAPE_MULTIPOLES>
402.94
10.34
1.86
1.57
4.12
0.64
0.25
4.02
0.01
-3.26
-0.11
2.11
-0.1
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.051

> <PUBCHEM_SHAPE_VOLUME>
207.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$