56497105
  -OEChem-04272400453D

 47 50  0     0  0  0  0  0  0999 V2000
    3.3238   -2.8188   -0.2642 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -0.0660    0.7422 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -0.6591   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    2.2219   -0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354   -2.6793    1.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -2.5435    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -0.3993   -0.9296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -2.0794    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -0.5887    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.0957    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -2.7169   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    1.4916    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    0.1230    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -2.8155    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.0979   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    1.4407   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    2.2017    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445    1.5156    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -1.4485   -2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -3.2969   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -1.0336   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    1.3457    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    0.9664   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    2.6920    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.9720   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    3.6673   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    3.3142   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -2.4348    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.5578    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -3.5586   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -2.9956   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -0.3853    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    0.2135    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029   -0.4804   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    1.3249   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    1.9997   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    3.2867    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    2.0668    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -1.6333   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.1061   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -0.6231   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -4.3889   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -2.9035   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    2.9750    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    1.7069   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    4.7152    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.0862   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56497105

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.29
10 0.08
11 0.3
12 0.08
13 -0.15
14 0.57
15 0.28
16 0.28
17 -0.15
18 -0.15
2 -0.08
20 0.29
21 0.43
22 0.04
23 0.23
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.36
32 0.15
37 0.15
38 0.15
4 -0.36
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.66
7 -0.57
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
5 2 7 21 22 23 rings
6 22 23 24 25 26 27 rings
6 3 4 10 12 15 16 rings
6 9 10 12 13 17 18 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>
1

> <PUBCHEM_CONFORMER_ID>
035E13D100000002

> <PUBCHEM_MMFF94_ENERGY>
66.9895

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18269277867827838428
11370993 70 18337388360998237056
12156800 1 16824104050949917912
12467345 10 18271235037037820743
12633257 1 15357695309885036146
12788726 201 17689440802893662239
13122387 1 18339372893845476872
13583140 156 17748831799910590419
14468879 13 18042412494037264929
17980427 23 17911790280687128435
192875 21 18270402680933829824
19930381 70 18408884027580469861
20567600 299 18195807371041159445
20715895 44 18409158909887726593
20905425 154 17399805895490782654
21860390 5 18268715995832438638
22113638 7 18339919325312180894
22749437 52 18410862078825901800
23227448 37 18409165549717463607
23419403 2 15216362818072242955
23559900 14 18413387644413895104
238 59 18339934744060150794
3298306 158 18339637944919930145
35225 105 17832735699592634358
469060 322 17327479410319105714
6443956 14 18192153690034250116
6669772 16 17628889495251676825
9981440 41 18050562147669347026

> <PUBCHEM_SHAPE_MULTIPOLES>
535.78
7.94
4.73
1.57
3.63
0.31
-0.02
-3.7
-1.05
-3.41
-0.52
0.49
0.14
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1133.214

> <PUBCHEM_SHAPE_VOLUME>
301.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$