10839367
  -OEChem-12282204323D

 54 56  0     1  0  0  0  0  0999 V2000
   -7.6105   -0.7955    0.5234 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -1.1774    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -4.0615   -0.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409   -2.4125   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.0155    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426    0.4419   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -2.7291    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    5.4233   -0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113   -0.9188   -0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9982   -1.4897    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777   -1.6019    1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8840    0.6139    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -2.9382   -0.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6677   -1.8950   -0.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1998   -2.3542   -0.1924 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4093   -0.5768    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9530   -0.1361    0.1934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1272   -3.3387    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    1.9111    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    1.5029    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    3.2243    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    2.4164    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    4.1379   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    3.7339   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    1.9950   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    0.7134   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    0.2843   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    1.2032   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -1.0297   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597    0.7969   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -1.4360   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -0.5227   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -3.2927    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177   -1.7325   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -2.0886   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -0.6690    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.1253   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -3.5988    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -4.2577   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974   -3.7581   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -3.2547   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    0.5408   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.9288    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.4865    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.5372    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    4.4505   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    2.8082   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -0.1022   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    5.9158   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975    2.2329   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -1.7527    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115    1.5115   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123   -2.4659   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3105   -1.2047   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 18  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  1  0  0  0  0
  8 49  1  0  0  0  0
  9 32  1  0  0  0  0
 10 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10839367

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
54
34
35
93
50
19
88
26
72
56
29
36
3
49
52
31
13
85
33
70
10
11
81
98
84
15
18
2
38
22
4
5
42
21
82
8
37
28
7
44
67
17
97
45
20
77
9
32
41
25
24
79
40
16
83
23
63
101
99
65
74
53
66
71
96
12
58
47
51
30
55
27
80
87
64
43
46
100
48
14
59
73
62
89
92
78
75
69
76
61
68
95
39
102
91
90
86
94
60
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.67
10 -0.68
11 -0.65
12 -0.65
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
19 0.08
2 -0.56
20 -0.15
21 -0.15
22 0.03
23 0.08
24 -0.15
25 -0.18
26 -0.18
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.5
6 -0.68
7 -0.68
8 -0.53
9 -0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 donor
4 1 10 11 12 anion
6 19 20 21 22 23 24 rings
6 2 13 14 15 16 17 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00A5654700000001

> <PUBCHEM_MMFF94_ENERGY>
98.5866

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10075450 59 17700989742964055263
10316853 100 18334858346125098218
10319688 140 18337111263094614604
10411042 1 18338796694297508498
10580692 12 18411135823900936985
117089 54 17983864384949328694
12107183 9 18198912418407783209
13008946 119 17622445365002825664
13008946 170 17984688176819887377
13008946 62 16886131023710081685
13402501 40 18408600345011609422
13533116 47 18342736373098294201
1361 2 18410851096837151658
13673619 4 18113898247666277141
13785724 45 18270407087718040421
13989917 61 18338797930869080631
15328684 2 17417828253239550299
15361156 5 18041565866284820759
15400415 2 17618217747083504317
15419008 47 18040712533259955013
15439362 3 18193555799420293288
15467298 65 17912912062206599551
15483637 11 17977381968870402130
15721738 202 18130786733088589939
15927050 60 17908141324070268214
1979834 28 18270665567804092288
20165401 70 18341890844725778591
21049683 271 18334018293899039340
21130935 74 18268711796229771619
23559900 14 18337941359765803589
24771750 20 18044102473854346804
3178227 256 18410856585583738378
3421961 26 18341041982793593192
394071 54 18201727245304634231
404807 78 16950579803909498803
4144715 1 18114183090672976465
439807 62 18260831458110775391
4435113 14 17678473063307504011
4461854 278 17918274255665753254
46194498 28 17749104517438720892
5309563 4 18339356366890248260
53794403 172 18263361563072622444
6299153 45 18272097059377574433
70251023 43 18409448081198471032
9555976 147 17489601073813324027
9831232 110 18408321090664593743
9962374 69 18340475777249472671

> <PUBCHEM_SHAPE_MULTIPOLES>
597.83
20.6
5.46
0.87
37.49
3.96
-0.08
-15.93
-1.87
-10.02
0.51
0.74
-0.1
1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1263.035

> <PUBCHEM_SHAPE_VOLUME>
335.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$