53092284
  -OEChem-04242410093D

 49 52  0     0  0  0  0  0  0999 V2000
   -2.7437   -0.3664    1.7724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    2.3136   -0.7791 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.4868   -0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.9598   -0.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -4.5498   -0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    3.1049    1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -2.5585    0.4219 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    1.1113    0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -1.6025    0.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    0.3082   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -0.9787   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -2.6622   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -2.6696    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    0.0148    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.8049    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.7690   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.6023    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -1.2722   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193   -3.6613   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -3.6512   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550    0.5449    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -2.3097    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.4148    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    2.9476    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -1.1929    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    2.7984   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    3.2419    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    2.1915   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    3.0781    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    2.0276   -1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    2.4709   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -2.7195    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -3.5312   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    1.7915    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -2.7699   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -1.8977   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -4.4851   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    0.6862   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -2.9906    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049   -0.2530    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    1.0282    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558    1.2743   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    2.2899    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    3.9664    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.8265    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    3.7415    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    1.8429   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    3.4273    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    1.5540   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  2  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 38  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53092284

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.24
10 0.12
11 0.08
12 0.42
13 0.03
14 -0.14
15 -0.15
16 -0.15
17 0.65
18 -0.15
19 -0.14
2 -0.19
20 0.62
21 0.14
22 -0.04
23 0.57
24 0.34
25 -0.05
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.19
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.36
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
6 -0.57
7 -0.23
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
5 1 7 17 22 25 rings
6 10 11 14 15 16 18 rings
6 26 27 28 29 30 31 rings
6 7 9 13 17 19 20 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>
3

> <PUBCHEM_CONFORMER_ID>
032A1FBC00000001

> <PUBCHEM_MMFF94_ENERGY>
94.8709

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18341905048050854902
108634 29 18197223555440434654
10864689 126 18195531381154326580
11014199 57 17978517751612745130
11135609 187 18192986016369200061
12156800 1 18119776249639046738
12422481 6 18117868627789580649
13402501 40 18337112272089805193
16067689 391 17124255126117660414
16993438 75 18335703814721291923
19930381 70 17690000038296653057
20028762 73 17624125010937337398
20587220 17 17194067513306801465
20764821 26 18409736135974803837
21033648 144 18128816537501553622
21133410 90 17561080358482954785
25019877 29 17560257898475094927
25265897 201 17269803248569631799
3052486 1 18187650185069902008
373842 8 17903067842391980282
437795 51 18190739718830419493
4409770 3 18408881806987061942
469060 322 16588030095578183871
508706 21 18408879650713116735

> <PUBCHEM_SHAPE_MULTIPOLES>
596.12
11.59
5.96
1.28
14.2
1.7
0.03
-1.73
-0.08
-6.43
0.69
-1.21
-0.35
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1286.921

> <PUBCHEM_SHAPE_VOLUME>
331

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$