2632862
  -OEChem-05052408283D

 48 49  0     0  0  0  0  0  0999 V2000
   -5.6483   -0.0777    0.9716 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980   -0.0042   -0.4446 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -1.7403    0.4414 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103   -1.3401   -1.6828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862   -1.3569    1.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8428    1.0917    1.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    1.3907    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    0.2670   -0.6306 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -0.7758    0.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -0.3941    0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -0.8738   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276    1.4666   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.2863    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -1.5455    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    0.8146    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458   -1.4390   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6371    2.0121   -2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -0.6115    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -1.7094    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    0.6506    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    0.2268    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    0.2011    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.0743   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -0.5387   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    1.5880    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    1.4439    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.2008    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3440   -0.7347   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1427   -0.5964   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -1.6573   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236    2.2472   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    1.2214   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -2.4129    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    1.8050    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9616   -1.8014   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4940   -0.6779   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8747   -2.2770   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8046    1.3470   -3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6049    2.1879   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841    2.9672   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -2.6987    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    1.5487    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -1.7244    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -1.3944   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -1.6062   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    2.2430    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1973    1.9394    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    3.2674    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 43  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2632862

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
14
20
18
22
10
25
15
11
17
24
5
28
23
16
4
26
8
2
21
7
19
12
3
27
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 -0.55
11 0.36
12 0.36
13 -0.01
14 -0.15
15 -0.15
18 0.12
19 -0.15
2 -0.34
20 -0.15
21 0.12
22 0.69
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 1.16
3 -0.34
33 0.15
34 0.15
4 -0.34
41 0.15
42 0.15
43 0.37
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.65
6 -0.65
7 -0.57
8 -0.85
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
6 13 14 15 18 19 20 rings
6 21 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
00282C9E00000001

> <PUBCHEM_MMFF94_ENERGY>
59.4181

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17632581560481095179
10554248 39 18272656770556227036
11135926 11 17988646268444982023
11315181 36 18341900709436728977
11386260 185 18412544349535597852
11719270 70 17561370561213122614
12082328 90 17489588961630684229
12091667 2 17022625286640070587
12516196 113 15123795080643524410
12592606 108 17989209244405388910
13914758 101 18260823787219660716
14251764 18 18131636694874812736
14856354 85 15068629314055946571
15183329 4 18410570682332319186
15419008 47 17894907442714911220
15461852 350 16515404110428019619
195137 175 14345797145087035286
20281389 69 18260548947941425657
21150785 3 18271520992266567207
21315759 40 17346887757797061826
21315763 28 18131355223512620001
23081809 10 17203617003299548288
23559900 14 18129377262234687368
23576562 1 17969497294405183773
2838139 119 17989209243951831793
3004659 81 18409732872511646840
335352 9 18341899606727425030
3711267 37 13912610429169631006
4015057 19 17916863655477492673
4073 2 18116441526073718218
4339292 15 15051439541104681941
445580 37 17167863041237822797
5758199 1 10953457431693881504
59755656 215 18260266326630394394
9953998 17 10663823001364526007

> <PUBCHEM_SHAPE_MULTIPOLES>
525.7
26.89
1.9
1.44
20.75
0.45
-0.42
-1.78
-9.61
-0.48
-0.33
-3.16
0.23
1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1090.791

> <PUBCHEM_SHAPE_VOLUME>
303.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$