1045135
  -OEChem-05082400263D

 56 59  0     0  0  0  0  0  0999 V2000
   -3.5652   -3.1032   -1.7305 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4935    2.1383   -1.0117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    1.4201   -1.9117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3020    0.0434   -1.5623 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.5995   -0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    2.1599    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477    0.0278   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.3092   -0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -1.2683   -0.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -0.7392    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -1.1628    0.5583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    1.3979   -0.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -1.0593   -0.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -1.7474   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    0.5905   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -2.1581    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    0.1512   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.1397   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -1.7370   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   -0.3164    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    0.9791   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    1.7936   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -2.5018    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    1.4662   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -0.7038    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -0.2707    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    0.5150    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839    0.7644    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -3.4567   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -0.5617    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    0.8385    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004    1.5298    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6223    1.0877   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092    0.2037    2.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131    1.2494    2.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -1.9567   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -2.3708    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.5792   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    1.6240   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -2.0484    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -3.2169    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.7650   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    0.3249    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409   -1.1619   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    2.8097   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -2.8609    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -2.5238    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521   -1.4484    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -4.4695    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -3.4905   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -3.1606   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -1.3866    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2037    2.3488    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -0.0184    3.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    1.8442    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0611    2.4158    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  1  0  0  0  0
  5 24  2  0  0  0  0
  6 31  1  0  0  0  0
  6 56  1  0  0  0  0
  7 31  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 29  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 34  1  0  0  0  0
 30 52  1  0  0  0  0
 32 35  1  0  0  0  0
 32 53  1  0  0  0  0
 34 35  2  0  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1045135

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.38
10 -0.62
11 -0.57
12 -0.62
13 -0.55
14 0.37
15 0.37
16 0.3
17 0.3
18 0.72
19 0.5
2 -0.34
20 0.41
21 0.09
22 0.16
23 0.37
24 0.47
25 -0.05
26 0.12
27 0.03
28 -0.14
3 -0.34
30 -0.15
31 0.71
32 -0.15
33 1.16
34 -0.15
35 -0.15
4 -0.34
44 0.37
45 0.15
48 0.15
5 -0.57
52 0.15
53 0.15
54 0.15
55 0.15
56 0.5
6 -0.65
7 -0.57
8 -0.84
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 13 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 31 anion
4 8 10 12 18 cation
6 10 12 18 20 21 22 rings
6 11 20 21 24 25 27 rings
6 26 28 30 32 34 35 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000FF28F00000002

> <PUBCHEM_MMFF94_ENERGY>
122.5871

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894911819317389001
10554248 39 18202000984533373663
10906281 52 18262248832342929534
11315181 36 18131632305592211993
11477941 20 15482667958358169137
12422481 6 18113623365738367335
12539765 74 18200045070540714052
13782708 43 13046220627920717492
14394314 77 18412266146563967152
15021287 119 17967817188666200733
15064981 113 16988277569806528221
15142383 8 17967248689751961788
15183329 4 18272650142930746977
15276724 80 18337383859977967452
15352257 5 15068337917230171688
15400415 2 18338796840316269406
15461852 350 16487252196928823333
1577012 14 17917998239633789739
17093844 174 17312821585429722585
1754908 1 14779542439990461916
195137 175 18343867736166386488
2026 5 11964204352901945408
20511986 3 18272361010096250666
21033650 10 15626235589458756227
21130935 74 18271525399146223082
21298829 104 18342178873463204434
21756936 100 17489599961427278683
21814621 53 17313668127282885683
23081809 10 17632296735815048099
23522609 53 18194425470031002508
23576562 1 16629103554771807024
394071 54 18409172082668688962
397830 11 16516260655048751525
4073 2 17895195562274559978
4169191 19 18342458127678052871
5028188 123 18059019497169357244
504579 68 17846776321334785310
504843 32 18272088335983030895
5104073 3 18337107981438673666
6009941 240 17022621970962656857
6086070 43 17703219728131207107
6328613 192 18342739636750667072
6691757 9 17846786234473297219
7226269 152 17846787291018869801
9953998 17 14996281423178397005

> <PUBCHEM_SHAPE_MULTIPOLES>
654.82
25.41
2.86
1.68
13.12
1.93
-0.81
-12.52
-1.88
1.17
0.55
-4.51
-0.36
-2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1412.585

> <PUBCHEM_SHAPE_VOLUME>
363

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$