20461110
  -OEChem-04262413183D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6544    1.3126    2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -2.2829   -1.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.5391    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    0.3200   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    0.6322   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    1.4288   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.8218   -0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1457   -1.8532    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -0.8850   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    0.1857    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.6242   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    2.7400   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.4319    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.2879   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -1.3922   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.6725    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.5844    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.1940   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    1.2663   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -0.2977    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    1.2049    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.8602   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.3487   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    2.4220    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -2.3481   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -1.6994    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -2.5548    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -1.4348   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244   -1.5046   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    0.0245   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    0.3538    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    1.1591    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -0.3999    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    2.2580   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    3.6532   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    3.0378   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -0.1472   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -0.8348    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -2.4429    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    1.0161    3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -1.9965   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  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 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
20461110

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
11 -0.14
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
2 -0.53
37 0.15
38 0.15
39 0.15
40 0.45
41 0.45
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 12 hydrophobe
1 2 donor
4 3 8 9 10 hydrophobe
5 3 4 5 6 7 hydrophobe
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
31

> <PUBCHEM_CONFORMER_ID>
0138363600000001

> <PUBCHEM_MMFF94_ENERGY>
41.1995

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 10953749910635385094
10610426 29 18057876043066608613
11046707 91 18412547613155932150
11127187 94 16732700579822557035
11137873 295 17603589655275934211
11370993 144 17560248998906373462
11552529 35 17632571652345335286
11578080 2 18128520730245921913
11725454 13 15409224867635882137
12346177 29 18041548127679634852
12363563 72 17967813877145785468
12553582 1 18188218683815186142
12633257 1 16773530935314125051
12824470 246 18055633065073856695
13583140 156 15913329053006155094
13911987 19 16740048800541304612
13931106 250 18337934723893190533
14123260 362 10807933765001522538
17780758 139 17774161185293025498
18186145 218 9943811101543765204
19433438 48 18411984637390664946
200 152 18040432213429109486
20361792 2 18261398913516396085
20442098 301 18335984160548890902
20671657 53 16732979864360834660
20681651 13 18270952441411957258
20871999 31 14634867587040901791
21650355 55 17346322639212184059
21731516 1 18261968426053225708
21864079 5 14979664538260168976
2306618 200 18272084959599820853
23114952 82 15938110022024270629
23419403 2 17271693326263858613
23526113 38 16734672107356259209
23559900 14 18186793708362038636
23598288 3 17533246109566583437
23728640 28 18043807585261681625
27216 239 14117802405519750707
312425 83 13334730207476053874
4921388 177 14273465776917064425
85463 6 18343581871274027158
90316 7 17489322905249307441
9882013 296 18130783516695849376

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.43
2.36
1.69
10.8
0.88
0.56
-4.7
-0.05
-1.69
-0.81
-1.19
-0.17
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.933

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$