60159827
  -OEChem-04252402303D

 54 58  0     0  0  0  0  0  0999 V2000
    3.8134    2.3901   -1.4318 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -1.9336   -0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    0.6153    1.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -4.3306   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.9480    0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    0.0968    0.9753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.1473    0.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    1.5705   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    2.8083   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    3.0125    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.3740   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    1.3692    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -0.5342   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    2.1244   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -0.0247   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    2.2619    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -1.8266   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.7799    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    2.7675   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.3144   -2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -2.1997   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.5565    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -2.3601    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    3.6680    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -3.7289    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -2.1803    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -4.3696    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    4.0534    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -3.5788    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -3.1871   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    3.4327   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    3.6742   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    2.8222   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    3.9732    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    3.0628    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -0.3235    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    2.7674   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.1669   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.6503   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    3.2920    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    2.2550    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    1.9521    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -2.5169   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -1.6279   -3.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -3.1970   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    0.1946    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    4.0433    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -1.6358    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -5.4482    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    4.7498    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -4.0481    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138   -3.1633   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -3.2993   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    3.5415   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 31  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159827

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.08
10 0.3
12 -0.33
13 -0.15
14 0.48
15 -0.15
16 0.18
17 -0.15
18 0.69
19 -0.14
2 -0.36
20 -0.15
21 -0.15
22 0.12
23 0.08
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.56
31 -0.11
36 0.27
39 0.15
4 -0.36
43 0.15
44 0.15
45 0.15
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
54 0.15
6 0.03
7 -0.55
8 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
1 7 donor
5 1 19 24 28 31 rings
5 2 4 23 25 30 rings
5 6 8 11 12 13 rings
6 11 13 15 17 20 21 rings
6 22 23 25 26 27 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0395F75300000001

> <PUBCHEM_MMFF94_ENERGY>
66.7565

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.069

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18266467680234431188
10190108 129 18049183325928649075
11285246 1 17623570165291155188
121448 382 18123745619696603989
12156800 1 16958765827013360751
12160290 23 17248935784694395440
12553582 1 17976530616289358003
19319366 153 18270413796800212169
20028762 73 17693670620163532543
20764821 26 17974862966487699070
21033650 10 17554928655050259852
21344244 181 17764586912309649798
21796203 349 17760122568830960858
23566358 27 18411422778158502601
4409770 3 17399792091402596274
463206 1 18193005811593216782
563151 248 17556330528443443739
6287921 2 18411691071986005728
79837 15 18048603908654026256

> <PUBCHEM_SHAPE_MULTIPOLES>
609.26
8.27
6.83
1.82
2.94
6.89
0.46
-5.83
2.1
6.45
-1.72
-1.81
-0.08
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1331.788

> <PUBCHEM_SHAPE_VOLUME>
334.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$