20461111
  -OEChem-04192419333D

 44 44  0     0  0  0  0  0  0999 V2000
   -1.7166   -0.9912    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    2.6115   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -1.6021   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -1.6741    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.5344   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -0.7488    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -0.3420   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -1.7252   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -2.8455   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.3599   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289    0.1278    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.1085    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    0.5719   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.2177   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    1.7194   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    1.0388    1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    1.9527    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    0.9721    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -1.7312    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -2.6214   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148   -0.4766   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    0.4261   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.7778    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -1.7196   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -2.6258   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.8122   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.8770   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -3.7627   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -2.9852    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -2.7938   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.3303    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.3999   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.8514   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    0.1062    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    0.4303   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935    1.2535   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    2.1967    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.2332    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    2.8447    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872    0.0148   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383    0.9604    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714    1.7637   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.6631    3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    2.2950   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 43  1  0  0  0  0
  2 15  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  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
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20461111

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
86
88
19
42
40
44
60
8
18
81
105
65
127
83
15
10
35
43
82
123
101
122
36
31
5
103
104
73
47
121
38
113
11
24
124
91
7
32
76
68
97
51
20
78
109
89
99
63
3
87
94
74
45
110
33
56
2
62
12
61
92
17
23
9
106
21
116
119
52
125
69
118
114
84
100
79
96
117
54
49
93
48
57
58
80
53
128
67
41
98
6
59
71
4
34
77
108
75
13
72
39
129
29
90
26
50
28
85
107
37
115
70
16
126
111
55
14
95
30
22
112
46
102
66
27
25
120

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
12 0.08
13 -0.15
15 0.08
16 -0.15
17 -0.15
2 -0.53
3 0.14
35 0.15
38 0.15
39 0.15
43 0.45
44 0.45
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 18 hydrophobe
1 2 donor
3 3 8 9 hydrophobe
6 7 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0138363700000001

> <PUBCHEM_MMFF94_ENERGY>
40.0782

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18341891900970422966
10291535 26 17775289369763585440
11370993 144 16950558832010679976
11552529 35 16734403800975833450
12633257 1 15430329000834699300
12892183 10 17168715115493867187
13994607 96 17989211446969217897
14123255 352 18412262831397444244
14142880 1 18272941513860319265
14251740 79 12535622787017099188
14251758 9 18339360756980054666
14251764 75 17340986489776227584
15061688 2 18043243536202775709
17093844 174 18412256269082886168
17492 54 18128797695617234869
17780758 139 13479125788127829180
17844677 252 18265901431618992916
17870717 6 12103565260222848000
18927931 339 11169907278243210568
20281389 69 18410854383115088344
20645477 56 18201443601068511858
21307412 95 12246807441016234997
21401589 2 18116154368386308689
21426921 1 18200310056125449710
2306618 200 18272375325111394195
23559900 14 17988650658428877630
270888 7 18199190581326444001
27216 239 18333739013301930689
283562 15 18340202015686534855
2838139 119 17900526892331216909
484985 159 10159698010529397885
5486654 36 8214146282814105750
57262259 84 16199006487770343127
57265010 4 16805328798836139848
57724786 102 18197789795301790368
6327066 14 18336256843211167221
90127 26 18260275157489051026

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
11.74
2.55
1.56
32.22
0.45
-0.15
-8.39
-0.15
-3.15
0.59
-1.99
-0.07
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.942

> <PUBCHEM_SHAPE_VOLUME>
213.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$