55494685
  -OEChem-05092411023D

 56 60  0     1  0  0  0  0  0999 V2000
    5.9595   -0.7248    1.5885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    1.1147    3.0444 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    0.3893   -0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727   -1.7694    2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230    0.2588    1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2589   -1.6335    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2614   -1.2015   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.1775   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    0.0034    1.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.9558    1.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.3939    0.5672 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.0580    0.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3080    2.5248    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    2.9663   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690   -0.2783    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    4.4179   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.1666   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    0.7564    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -1.4974    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    4.8530   -2.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -1.6588   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -2.3129   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194   -2.4922   -2.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008   -2.8158   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.7806    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327    0.3555    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639   -0.0345    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1182   -1.0175    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -0.6606    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    0.7124    2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197   -0.7709   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654    0.2173   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566   -0.1541   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9786   -1.7465   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    0.8527    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    3.1675    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    2.6945    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    2.8671   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    2.3218   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.0490   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    4.5345   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    5.0781   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    4.2328   -3.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    5.8934   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    4.7772   -3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -1.4199   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8409   -2.5571    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.2711    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -2.8967   -3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4361   -3.4651   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863   -0.8881    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    0.7750    3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    0.7090   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    0.0391   -2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9334   -1.2172   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1818   -2.8062   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 25  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  6 28  1  0  0  0  0
  6 34  1  0  0  0  0
  7 31  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 40  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 48  1  0  0  0  0
 11 25  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55494685

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
31
101
43
99
92
79
100
93
25
76
28
15
70
51
90
81
21
85
112
71
62
18
104
9
40
106
57
32
67
94
54
26
53
29
83
46
44
39
50
30
96
34
77
84
59
111
6
47
74
60
110
69
4
88
58
107
27
14
13
102
24
72
12
55
73
80
78
95
23
36
105
41
97
64
22
10
68
56
61
3
8
108
17
82
75
35
45
109
48
49
37
87
98
33
65
5
63
20
19
11
16
38
2
42
52
103
91
86
89
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.5
10 -0.49
11 -0.57
12 0.43
15 0.41
17 0.09
18 0.57
19 -0.01
2 -0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.44
26 0.17
27 0.05
28 0.08
29 -0.15
3 -0.57
30 -0.11
31 0.08
32 -0.15
33 -0.15
34 0.56
4 -0.65
40 0.4
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.36
7 -0.36
8 -0.82
9 -0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 9 15 17 19 rings
5 2 11 25 26 30 rings
5 6 7 28 31 34 rings
6 17 19 21 22 23 24 rings
6 27 28 29 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10

> <PUBCHEM_CONFORMER_ID>
034EC81D00000001

> <PUBCHEM_MMFF94_ENERGY>
67.1163

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14045740443916703771
10670039 82 15068610562191639893
10908659 184 13254791326595094410
10939801 23 16486681576195362174
10951579 204 16588290649373888741
11386260 185 17967813902942717437
11607047 74 18057036033073499608
12166972 35 18343585139844704113
12717326 69 15697998535348628388
13540713 4 16952268739816677873
13668630 136 18411698786174764467
13782708 43 18410013273672751651
14040222 275 17967824833708286581
14068700 675 18408602530828528368
14251757 52 12251900399864547975
15183329 4 15430037634384794787
15188451 53 17917711283935937523
15320294 125 17489862726945940319
15510800 12 18343028800199671499
15781502 685 16950838098920824856
16994733 274 12396596164592459246
17913733 40 11095880428520252852
1813 80 18335995168930287968
18222031 100 18334867078494808792
1979834 28 12895358793721488880
2026 5 18343019961489558663
21130935 74 17131558236561695890
21197605 99 17275386482747917366
21223535 225 17968653810195046245
23559900 14 17604151522740114865
23569943 247 17768825164869350922
3044373 193 18041276694389501797
3383291 50 18202845461605291719
3663271 9 16272210764634805163
406291 66 17917431995230098911
4066623 53 17530682113170700812
44880568 143 18261390005712728125
5104073 3 15913334541679097459
5385378 56 10735883846297428196
5718773 13 17846780702650008291
6328613 192 13695875822251669223
6697151 62 18186807988890908056
9555976 147 16270537235091334370
9962374 69 18341325703636935711
9980921 221 16950563217272815413

> <PUBCHEM_SHAPE_MULTIPOLES>
658.13
26.1
3.74
2.75
32.49
5
-0.35
-25.33
5.66
-7.17
3.93
-1.07
0.9
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1417.22

> <PUBCHEM_SHAPE_VOLUME>
366.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$