29924575
  -OEChem-04252404343D

 45 46  0     1  0  0  0  0  0999 V2000
    2.4569   -0.9447   -1.7742 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    1.9451   -0.2850 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.9046    2.1720    0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -0.1854   -2.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -2.3476   -2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    2.8774    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -1.8545   -0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860   -2.6071    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340    1.8382   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -0.1173   -1.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -2.0766    0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.1999   -0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -1.2233    0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    1.0374   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328   -0.8471   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.3357    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.2514    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -0.9956    2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -2.1188    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.6990   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    3.4031    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -0.0058   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    3.4695    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -1.3844    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351    0.8070    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -0.3953    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -3.5884    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    3.0541   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    0.8434   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    1.1421    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -1.0856    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -3.1148    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    1.1286   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    4.2443    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    3.4711   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    2.6320    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    3.3935    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    4.4059    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -0.5526    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -4.4994    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -3.2609    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -3.8288    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    3.7717   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744    2.9066   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    3.4747   -0.0361 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 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  2  0  0  0  0
 14 22  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29924575

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
105
41
11
123
102
9
60
83
107
57
49
64
76
43
101
114
23
104
67
30
38
115
24
34
111
128
65
66
37
121
110
88
36
27
85
95
59
22
14
54
7
21
52
71
82
98
96
70
99
8
89
19
45
100
13
92
51
18
79
113
47
94
124
62
122
120
55
109
63
86
108
68
112
2
73
48
75
46
91
125
80
90
39
127
25
16
31
3
28
17
44
12
97
50
72
15
29
58
6
56
77
119
10
118
81
26
4
116
117
53
74
69
61
87
42
20
33
126
103
84
40
32
106
93
5
78

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 -0.79
11 -0.62
12 -0.55
13 -0.62
14 -0.62
15 0.3
16 0.06
17 -0.15
18 -0.15
19 0.16
2 0.49
20 0.87
21 0.28
22 0.74
24 0.39
25 0.39
26 -0.15
27 0.28
28 0.28
29 0.42
3 -0.33
30 0.15
31 0.15
32 0.15
33 0.37
39 0.15
4 -0.65
5 -0.65
6 -0.5
7 -0.57
8 -0.36
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 11 acceptor
1 12 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 9 acceptor
6 11 15 16 17 18 19 rings
6 13 14 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
01C89CDF00000001

> <PUBCHEM_MMFF94_ENERGY>
56.1724

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.745

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18336261262911784522
11405975 8 18261108565279429713
12107183 9 18116141173897856249
12633257 1 18336254682905251314
13583140 156 18189036737440737063
13965767 371 17489002934876179218
14223995 32 17685484352489777325
14790565 3 17905323284522905568
15238133 3 18191589657522210493
1979834 28 17703789202034592076
20715895 44 18197490723823533945
21033648 29 17346600733791371355
21859007 373 17315057880406533189
23559900 14 18270132192457615439
3117164 225 18261105232279475435
3680242 22 18266462005812240073
460360 51 18336278881110070137
484985 159 16381382151237471738
5104073 3 18334021592544075297
5283268 108 18200595779067220584
6823239 73 18271544056072168078
8509985 295 18410847737877554180

> <PUBCHEM_SHAPE_MULTIPOLES>
517.94
12.22
4.13
1.83
10.31
1.72
0.54
0.05
-3.38
1.57
-1.39
-2.47
-0.79
1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1053.313

> <PUBCHEM_SHAPE_VOLUME>
301.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$