54691544
  -OEChem-05052422163D

 44 46  0     0  0  0  0  0  0999 V2000
    0.8098    2.3356    1.6031 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    2.0377    0.5475 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -1.5538    2.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -1.7228    0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    2.4901    2.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979   -1.0689    0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    1.3364   -2.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -1.0583   -1.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    1.4952   -1.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    1.7056   -0.8474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -2.1647   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -2.3239   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -1.9320    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -2.2486   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.7830    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    2.0748    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -1.8670    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.7525   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -2.0999   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.5354   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    0.8073   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    1.9979    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    2.1606    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    1.9131   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    1.5560   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -1.4822    3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -1.8223   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -2.7591   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -3.0088   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.8933    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -2.4262   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -0.5287   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -2.1750   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    1.1369   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    0.7221   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    1.2587   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    1.9586   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -1.2821    4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -0.6497    2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -2.4382    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    2.5064    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -1.6796    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -2.8193   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -1.0278   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 36  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691544

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.57
11 -0.14
12 0.44
13 -0.15
14 -0.15
15 0.08
16 -0.01
17 0.08
18 0.29
19 -0.15
2 -0.29
20 0.57
21 0.29
22 0.43
23 0.12
24 -0.14
25 0.62
26 0.28
27 0.28
3 -0.36
30 0.15
31 0.15
32 0.37
33 0.15
36 0.37
37 0.15
4 -0.36
41 0.45
5 -0.53
6 -0.57
7 -0.57
8 -0.73
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 10 16 18 22 rings
6 11 13 14 15 17 19 rings
6 9 16 18 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
18

> <PUBCHEM_CONFORMER_ID>
034286D800000001

> <PUBCHEM_MMFF94_ENERGY>
67.6975

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.91

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 16753560192873402654
104564 63 18267602362731656596
10708813 3 17266947984085273458
12156800 1 15517203562187047884
12422481 6 18267049235368396627
128993 33 15751760986091905273
13140716 1 18412260602225002096
14251757 17 18410847755036019333
17357779 13 18338526351285374014
17492 54 18192140504141539572
19930381 70 18129944597449599595
20600515 1 16663169787822362142
20691752 17 17676210208179062547
20905425 154 18046033173301396439
23419403 2 18340472474060769941
238 59 17829030027495339069
3052486 1 17458334252378254599
35225 105 17025752224299701034
4340502 62 18267878181532499985
469060 322 17458644305988393767
5845 1 9867185998169477559
6287921 2 17267790866890193375

> <PUBCHEM_SHAPE_MULTIPOLES>
519.06
5.88
3.96
2.3
2.61
0.44
1.17
-0.06
-1.17
-0.87
0.13
-0.91
-0.24
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1088.426

> <PUBCHEM_SHAPE_VOLUME>
295.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$