4494112
  -OEChem-04252409283D

 46 48  0     0  0  0  0  0  0999 V2000
    2.4680    2.0125    0.0190 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    2.6819   -1.6895 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.1459   -0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -2.8367    0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.7125    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    0.5459    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    1.1477   -0.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860   -0.2474   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -1.0048    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    1.1350    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -0.1263    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698    2.0263    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892    1.2519    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -0.5551    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    0.5053    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -1.9256    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    1.4168   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    0.1901    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    0.1471    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -3.4874   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930   -0.5016   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    0.9375    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   -0.4443   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -1.3096   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    0.9949    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258    0.3041    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262   -0.1220   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615   -0.8408    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -1.8742   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -1.3769    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    1.0072    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    1.6315    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153    2.8981    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    2.3935   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -0.3149    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    1.7830   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -3.4968   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -4.1545   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -3.8192    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    1.4780    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7889   -0.9758   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660   -1.8324   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -2.0721   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.6640   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705    1.5775    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106    0.3491    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4494112

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
47
42
9
49
23
35
46
11
55
36
19
48
45
52
8
38
12
56
30
33
22
32
53
41
31
17
34
1
24
44
5
25
26
15
51
40
28
54
20
7
39
43
27
13
16
6
14
37
4
50
29
21
18
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
11 -0.18
12 0.18
13 -0.14
14 -0.09
15 0.1
16 0.81
17 0.5
18 0.09
19 0.54
2 -0.38
20 0.28
21 -0.14
22 -0.15
23 -0.15
24 0.14
25 -0.15
26 -0.15
3 -0.43
35 0.37
36 0.37
4 -0.57
40 0.15
41 0.15
45 0.15
46 0.15
5 -0.57
6 -0.49
7 -0.49
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 11 13 14 15 rings
6 18 21 22 23 25 26 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0044932000000002

> <PUBCHEM_MMFF94_ENERGY>
79.0476

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17907018370949944394
10595046 47 18272369759419081195
10906281 52 18041580094868102045
11315181 36 18060138769667621401
11421498 54 17417817184322643226
11646440 116 17822301188395876577
12107183 9 17551805720336261249
12236239 1 18060419123119557077
12516196 113 18334858333403719981
12596602 18 17489305312725620185
12788726 201 16916795020471175051
12838862 33 18338497716675062388
13402501 40 18187083953244664352
13631057 29 17916578886461494471
14251764 18 18272934942739892761
14341114 328 17989208135612573985
14394314 77 18343588417791175929
14790565 3 18338518646436058164
14840074 17 18408040727704461831
14849402 71 18201156684569509984
15297060 5 17489310819164473847
1813 80 17603878762763380557
19489759 90 16558752313287000513
20028762 73 18201997725175805582
20511986 3 18201991128147755657
21033648 29 17022896814462370351
21267235 1 18337392644077195548
21315763 178 18343019982689178757
21521721 280 18411139177822041616
21623969 137 18260274048907577491
22224240 67 18412822517012183984
23516275 137 17702409310568716918
23522609 53 18196680507933874832
23559900 14 18336823221012636177
24771293 8 18199739410234517552
25222932 49 17313390079737966203
3178227 256 18334580157193780656
335352 9 18411985776506401910
350125 39 18410572886241645324
3633792 109 18411691064277104229
4073 2 18261679280170089547
4325135 7 18343581845942008308
4340502 62 18272090500360619420
5486654 2 18341055202702618492
5758199 1 18342458175228888840
59755656 215 18113900438215337018

> <PUBCHEM_SHAPE_MULTIPOLES>
515.2
16.87
2.78
1.14
7.21
1.57
-0.2
-2.73
3.23
-2.28
-0.66
1.45
-0.27
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.553

> <PUBCHEM_SHAPE_VOLUME>
293.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$