60582129
  -OEChem-05092404323D

 51 53  0     0  0  0  0  0  0999 V2000
    2.8026   -1.4518    1.3800 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -1.1399    2.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -2.4489    1.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -2.2454   -1.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -0.0009    0.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    2.3057   -1.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -1.3498    0.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    3.0434    1.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.1673    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -0.1354   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    2.4370    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    1.1595   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024    3.5362   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -1.8979    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -1.4466    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -2.7028   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   -1.8003   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -3.0563   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -2.6052   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351   -0.9285    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -1.5982   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    0.4800   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176    1.4166    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.5359   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    2.1855    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    2.4080   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    3.1326    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    1.0241    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    1.2905    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   -0.9569   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -0.3315   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    3.2763    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.6467    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374    1.3117   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0539   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    4.3826   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166    3.4531   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    3.7739   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.8161    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -3.0652   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -3.6829   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -2.9218   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.7766    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.5519    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -0.9012    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    0.9003    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039    0.4297   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    0.9593   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    2.1346    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    2.5160   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    3.8249    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 43  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60582129

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
14
117
47
77
9
28
110
86
98
52
37
8
24
82
93
84
54
101
75
116
42
72
80
99
31
81
74
39
85
111
91
41
62
6
7
76
105
20
33
112
49
79
108
19
71
102
23
103
66
114
25
22
109
44
17
64
34
73
48
61
10
115
27
96
36
65
3
67
113
50
89
51
106
4
12
29
43
46
83
60
21
68
53
38
11
57
88
95
2
63
5
69
58
87
78
13
30
15
90
107
97
56
70
94
16
59
55
26
100
18
45
104
35
32
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 0.36
11 0.27
12 0.27
13 0.27
14 -0.01
15 -0.15
16 -0.15
17 0.12
18 -0.15
19 -0.15
2 -0.65
20 0.06
21 0.57
22 0.14
23 -0.14
24 -0.15
25 0.16
26 -0.15
27 0.16
3 -0.65
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.37
48 0.15
49 0.15
5 -0.85
50 0.15
51 0.15
6 -0.81
7 -0.55
8 -0.62
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 donor
1 8 acceptor
6 14 15 16 17 18 19 rings
6 5 6 9 10 11 12 rings
6 8 23 24 25 26 27 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>
3

> <PUBCHEM_CONFORMER_ID>
039C68F100000001

> <PUBCHEM_MMFF94_ENERGY>
56.889

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 15478424061958486872
10498660 4 18340766043702081837
10616163 171 18412266116694069217
10670039 82 18341334469770551934
10759866 29 18261111902400635232
10871710 139 18121787393697528373
11513181 2 18200886178621970094
12633257 1 18119246164680480113
12788726 201 18198341960175697429
12978246 48 18268146461789019617
13122387 1 18123750846492286245
13583140 156 17315356925735326385
14114211 80 17985008104495172347
14117953 113 17832979456420200797
14251757 17 17701006304098238468
14840074 17 18267883816523778825
15297060 5 18059868245929204960
15664445 248 16399413604677256046
15975801 100 17751096734087779700
17921350 177 17391903765361757260
17977149 70 18269855158993806700
19315092 285 16445002393258846011
20715895 44 17828465987390591693
20764821 26 18343864398654901269
21623110 236 18409736128033806649
21864079 5 18411418431588419030
22749437 52 18197766705315052737
23559900 14 18055912100392884095
2637199 183 18409459080888381236
469060 322 17096080445334216493
5312544 6 18261959642903374412
53794403 172 18120381951940544949
5895379 119 18198906907621019314
6287921 2 17983866575270969877
7288768 16 17098337803283942680

> <PUBCHEM_SHAPE_MULTIPOLES>
521.96
9.45
4.76
1.64
2.2
1.48
-0.39
3.99
0.68
-1.07
1
-1.24
-0.18
-2.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1084.924

> <PUBCHEM_SHAPE_VOLUME>
297.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$