45357367
  -OEChem-04242419383D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.8840    0.9752   -0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -2.4708    0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -1.7300    1.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    1.0384   -2.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474    2.0227    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -1.6385   -0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    2.2650    1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -0.0196   -0.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.3033    0.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    1.6329    0.8094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -1.6574   -0.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2139   -0.7602   -1.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7514   -0.8314    0.9272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6497    0.1730    0.1882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2236    0.1988   -1.7205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3521    1.1274    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -0.5303   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -0.0984    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -2.3432   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -1.3787   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.3165    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -0.3513   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   -0.3721   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    1.7211    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    0.5869    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.8544    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.9899   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -2.1686    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    1.3233   -3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    2.6222    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.6243   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -1.0889    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.1272    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45357367

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
44
50
31
14
5
36
49
38
42
47
37
8
34
11
27
46
12
15
21
45
16
32
19
40
43
3
41
20
6
25
33
18
9
28
10
29
23
2
22
30
35
13
4
24
7
26
48
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02B4193700000001

> <PUBCHEM_MMFF94_ENERGY>
38.2631

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.96

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17894638019689998479
11206711 2 12678896767198516987
11640471 11 16630521839050996926
122479 349 18272369784482197952
12251169 10 17749681722287804917
12633257 1 18259976068324231712
14178342 30 17967829249045280611
14181834 199 14546787724583802556
15295992 7 18342453742600918056
15375462 189 14634882966981133096
15775835 57 16988840553544687120
16945 1 17386012736795013687
18522851 268 8718538372621623843
19868273 293 16343695526067673788
20645476 183 16486964077379041893
20653085 51 17561366166606574959
21041028 32 17259904022924625942
21475661 188 18198060287805162057
21486144 27 18412541003174863886
21864079 5 17987794262897637448
22112679 90 17168440370541336503
22892500 29 18197505021536884583
23382010 3 14332830574617356579
27216 239 18054216902497123504
4072396 5 16153709761697275965
474 4 18131066000404474609
81228 2 17969503894958300098
90316 7 17022897960748899749

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
6.75
2.14
1.67
3.73
0.08
-0.84
3.68
2.92
0
0.79
-0.72
0.22
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.485

> <PUBCHEM_SHAPE_VOLUME>
182.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$