23497
  -OEChem-05042413593D

 28 28  0     1  0  0  0  0  0999 V2000
   -3.2583   -1.2310    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -2.1770   -0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    0.8895   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    0.1681   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    1.9438   -0.7596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    0.2676    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    0.5153   -0.4390 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6026    0.2375    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -0.9667    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    1.4147    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    0.1188   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -0.9947   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.3869    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    0.1822   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710   -1.7551    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -0.6845    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    1.0203    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -0.0465   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.8808    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    2.3575    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    2.1047   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    2.2452   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    2.3108    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -2.8820   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -2.8351    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -1.5675   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069   -1.3124    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    1.0714   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23497

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 -0.15
11 0.66
12 0.08
13 -0.15
14 0.08
15 0.28
19 0.15
2 -0.53
20 0.15
21 0.36
22 0.36
23 0.15
24 0.45
28 0.45
3 -0.57
4 -0.53
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
00005BC900000002

> <PUBCHEM_MMFF94_ENERGY>
31.0781

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409441488333591137
11471102 20 18342172241738313140
12032990 46 18412546526212766505
12616999 72 18409173220892616062
12932764 1 17677042443802162785
13296908 3 18409727374578870211
13705890 14 18341610391554898090
14252887 29 17203618085926374364
14576447 43 18272083937434612310
15375462 189 17775281707199043867
15477762 27 18412546522281646568
17834074 16 18412544331743122895
18186145 218 18040992912872324227
193927 3 17345204307164811622
19422 9 18272374170039218681
19433438 38 18334855009103800902
200 152 18131633395633015193
20281475 54 18412829062246781491
20645477 70 18272084946672896719
20871999 31 18040705983888521695
221490 88 18410860962255944946
22485316 2 18413669106384137347
23402539 116 17749100097769179284
23402655 69 18336826403124213005
23557571 272 18040147423022639221
23559900 14 18337947883905255994
2838139 119 16661223562864277924
2871803 45 18261666056519763459
3268164 11 17022894649571668807
5104073 3 18412261722773493923
58051976 378 18411695482922576398
77779 3 18411700989297522489
9709674 26 18408327704476834107

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
8.52
1.85
0.75
3.79
0.34
0.04
2.52
-0.78
0.11
-0.17
0.04
-0.1
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.023

> <PUBCHEM_SHAPE_VOLUME>
161.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$