2809649
  -OEChem-09192608543D

 44 46  0     0  0  0  0  0  0999 V2000
    4.0751   -0.3074    1.5679 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090    0.8675    0.0440 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    2.5441   -1.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -0.8966    0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.2682    2.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -1.1488    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -2.3775   -1.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8259    2.2619    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3023    0.4259   -1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.9369    0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -0.6012    0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2963   -0.1228    1.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    0.5182   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    1.7971   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    1.7640   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    2.9890   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -1.2142    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.2664   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -1.7483   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -2.6106   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.6201   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -0.2506    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178    0.4347    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.9637   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    0.7968    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -0.6182   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    1.1422    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486   -0.0496   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   -0.1010   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    1.2274   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    2.1543    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    1.4798   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415    2.3800   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    3.6240   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    3.6041   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -2.7276   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689   -3.3909   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.0336    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561   -1.7899   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    1.3530    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -1.1860   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    1.9614    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8932   -0.9186    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5697    0.3357    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  7 21  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2809649

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.5
10 -0.85
11 -0.55
12 -0.98
13 0.36
14 0.36
15 0.28
16 0.28
17 0.08
18 -0.15
19 0.05
2 1.45
20 -0.15
21 0.71
22 0.12
23 -0.01
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.56
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.28
40 0.15
41 0.15
42 0.15
43 0.42
44 0.42
5 -0.65
6 -0.65
7 -0.57
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 4 17 18 19 20 rings
6 22 23 24 25 26 27 rings
6 3 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
002ADF3100000001

> <PUBCHEM_MMFF94_ENERGY>
38.0448

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.938

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260270755174083067
10483366 6 18268449996746099550
10670039 82 17917723370185405216
10906281 52 18130801036210496931
11505856 67 16740894334247724966
11578080 2 16806183167253677408
11828532 37 16916500483834284726
12342043 65 15069725402500258074
125118 31 18337673002130924269
12596602 18 17603867810417012041
14251764 75 17972325272498339412
14347332 77 9367353626242860055
14840074 17 18261114109935068517
15001296 14 18265893734268147168
15183329 4 15554176912576989670
15238133 3 18343292691843328082
15274700 259 18117539753876466933
15342168 16 18411698802821728047
15352257 5 11671770603435683461
15961568 22 18260553311744665597
18335252 114 18411700976671233460
20567600 234 18333732425175455037
20567600 9 18272379667850733980
21033648 29 16950280672980954167
21033650 10 15051188791870657371
21304303 94 12247677175818383692
21315764 119 13398634939783546129
21344244 78 14057002736708549830
23559900 14 17559672837180726935
245318 6 17898305032666123420
3472631 163 18342463681060152852
38570 142 18187940529523286052
397830 11 17967827076139670139
4046055 25 16265489265945780022
444735 82 18270125592148026337
474 4 18409446999008669066
513532 50 16558750101225680372
58260988 587 16081377367446670794
59682541 52 16056608638167562924
6438161 24 9151170914143251173

> <PUBCHEM_SHAPE_MULTIPOLES>
507.32
19.1
2.79
1.56
24.22
0.33
-0.58
11.55
-0.14
-3.51
1.22
-1.77
0.1
-2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.651

> <PUBCHEM_SHAPE_VOLUME>
288.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$