1042025
 OpenBabel05082101313D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.6669   -0.7181    2.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -2.8775    0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -1.0828   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273   -1.0549    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.3386    1.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    2.5316   -0.9546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    2.2601   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    0.8920   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    3.1177   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    0.7109    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.1917   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.5538    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365   -1.6376    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.4565   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    2.1916    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    0.6224    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.6071   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.2196    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027    0.0447   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.5202   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.6351    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907   -0.5077    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    0.0698    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -1.0448    2.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -3.9311   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -2.4690   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574   -0.1953   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    2.1511   -2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319    2.7687   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    3.3722    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    4.0718   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    1.5353    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -0.0619   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    2.3960   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -2.2510   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    1.5297   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    1.3394    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -0.0022   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.0820    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    0.0829    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -1.1420    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.2520    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -1.9970    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -4.8441    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -4.1127   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7502   -3.7567   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -3.0680   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143   -2.6476   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -2.7701   -3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    0.1971   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    0.6296    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   -0.7783   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  3  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1042025

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.62
16 0.03
17 -0.14
18 -0.18
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.08
23 -0.15
24 0.28
25 0.28
26 0.28
27 0.28
3 -0.36
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.57
6 -0.73
7 0.14
8 -0.14
9 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 16 19 20 21 22 23 rings
6 8 10 11 12 13 14 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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000FE66900000045

>  <PUBCHEM_MMFF94_ENERGY>
110.5151

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

>  <PUBCHEM_SHAPE_FINGERPRINT>
10577160 103 17968661657095066500
10928967 22 18334863869643088115
11135609 99 18120642549740554218
12422481 6 13398080730241962404
12633257 1 13614247013906320595
13583140 156 16200432446676699217
13690498 29 18040995168004617453
13782708 43 18130506328545100958
13941219 33 17916596340744030329
14114206 34 17023168453953300029
14251757 5 17168154476116845979
14950920 106 15841545327383789787
15021287 119 15554441908186335104
15183329 4 15647049361614826842
15510800 12 18342451586575120159
17627616 140 18261948527402139739
17780758 139 17561368383215810273
21054139 6 17967811640005972682
21307412 95 18264472036485885375
21623969 137 17704066288245608508
23559900 14 18041272248993147856
2838139 119 11314311672173560522
3089732 80 18273215283570996014
3383291 50 18410571765787528389
4073 2 18129941166288039144
4169191 19 14057303999606713486
44062 13 18334288786770486925
484985 159 18343021065263615297
484989 97 18059020493607759414
508706 21 18410011018414254735
6431902 208 17989205941016290942

>  <PUBCHEM_SHAPE_MULTIPOLES>
521.32
16.54
3.39
2.1
21.55
0.97
-0.44
9.65
2.86
-5.7
0.98
-0.48
0.48
2.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1088.667

>  <PUBCHEM_SHAPE_VOLUME>
295.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
