59178342
  -OEChem-04232418293D

 60 63  0     0  0  0  0  0  0999 V2000
   -6.4154   -0.8859   -0.7965 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.9283   -2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1679   -0.6284    0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    2.3686    0.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    0.3659    0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    2.5905   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.9686    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    2.6759    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.0166    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    1.7816   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    3.2654    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    3.3450    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -0.5872   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    3.8791    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    3.9007   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.5553    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -1.5700   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -1.5058   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -2.5207   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282   -2.4885   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    1.7207   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    0.4533   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191    0.0821   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -1.4717    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.2761   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -1.5725    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027   -1.9543    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -2.4365    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912   -3.1857    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -3.6648    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -4.0388    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    0.7154    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    0.7865    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    2.5524    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    3.7189    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.0687   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -1.0050    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    2.0069   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    2.0197   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    4.2849    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.9740    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    4.0148    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    2.3655    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    4.8941   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    3.2572   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    4.5494    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    4.2987   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    0.2026    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -1.6169   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    2.3203    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -3.2840   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -3.2355   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416    0.9807   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -0.4910   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036   -2.2491   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.0514    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -2.1629    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123   -3.4954    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -4.3265    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -4.9927    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 50  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59178342

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.33
10 0.37
11 0.27
13 0.1
15 0.3
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.62
22 -0.12
23 0.37
24 0.42
25 -0.18
26 0.03
27 0.1
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.81
48 0.15
49 0.15
5 -0.84
50 0.37
51 0.15
52 0.15
55 0.06
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
7 0.27
8 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
6 1 22 23 25 26 27 rings
6 13 16 17 18 19 20 rings
6 26 27 28 29 30 31 rings
6 4 5 7 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
0386FD6600000001

> <PUBCHEM_MMFF94_ENERGY>
80.5652

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 369 18340502152485284638
10838868 158 18056215595546024998
10864689 126 18334001814557676619
11387372 6 18409739456944528753
117089 54 18412268371631131543
11756154 5 18411693296721068410
11828532 37 18117002285383399595
12645989 146 18270397329795710191
1361 87 18409158918535534445
14461889 52 18058716998343810050
14659021 117 18338514131982552561
15183329 4 18040150695766912010
15351339 4 18190172399914076626
15361156 5 18412821413216210365
15406563 47 17341250359691515132
15510800 12 18412255164221236627
16993438 75 18199750237181627079
17627616 140 17830737556395271819
17909252 39 18342461486606677656
20721686 56 18270389598400240284
21033650 10 17385437696524751017
21196832 93 18409169918078440246
21307412 95 18335408107167195279
21796203 349 17417817300514028720
23428019 142 18192711137780890375
23466295 7 18411708660209931425
23536364 44 18409450258693492939
23559900 14 18189330342122262885
25025965 108 17414409720521907670
329604 57 18412266134000604180
395649 100 18339364042577093910
4073 2 18198343958068641300
437795 139 18259707791966404004
437795 150 17983602735884372862
437815 12 18343299276012368085
4435113 14 18263648536124553507
484989 97 18272934896054155392
49967989 163 18336841779904055526
5047190 19 18335994082197956526
5365585 94 18341332214912961501
54583773 228 18334582387231405708
6009941 240 18266735792834232300
6431902 208 18130221563064090652
9862886 166 18409166576477904212
9980921 52 17483663878369732127

> <PUBCHEM_SHAPE_MULTIPOLES>
615.13
19.4
5.69
1.68
22.24
2.24
-0.31
-20.34
-2.87
-5.35
1.93
-1.08
0.04
4.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1291.549

> <PUBCHEM_SHAPE_VOLUME>
346.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$