5280704
  -OEChem-06042102443D

 51 54  0     1  0  0  0  0  0999 V2000
   -3.3791    0.0852   -0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    0.7311    1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5906   -1.8550    1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314   -2.4194   -1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108   -1.2495    2.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -0.0775   -3.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.0292    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    4.3609   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    3.8482   -0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   -3.4933   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -1.7437    0.5901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3232   -1.3327   -0.8807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4918   -0.7091    1.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9371   -0.9476   -1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1656   -0.3347    0.7569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9986   -0.4224   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    1.2103    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.3604    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    2.5501    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    0.8535    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    2.1920    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    3.0462    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    2.6858   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.4310    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521    1.6966   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -0.5986   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -0.5216   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -1.6531    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112   -1.4935   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -2.6250    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -2.5453   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7363    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   -0.4959   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    0.1822    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.8094   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   -1.2002    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -1.1744   -3.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    0.4778   -2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510   -2.5081    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125   -3.1645   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -2.0439    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    0.5850   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.6801    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    3.2074    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    2.0610   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    4.5900   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    0.2690   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -1.7362    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -1.4230   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072   -3.4409    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -3.2818   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 12  1  0  0  0  0
  4 40  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  1  0  0  0  0
  8 46  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280704

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.09
22 0.08
23 0.47
24 0.05
25 -0.14
26 0.03
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.15
46 0.45
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
6 -0.68
7 -0.16
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
6 1 11 12 13 14 15 rings
6 17 18 19 20 21 22 rings
6 26 27 28 29 30 31 rings
6 7 20 21 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
21

> <PUBCHEM_CONFORMER_ID>
005093C000000003

> <PUBCHEM_MMFF94_ENERGY>
102.6358

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12319733665648912666
10319926 262 14979965778027496187
10411042 1 18336835212629573608
10622 236 18342457049472553897
10670039 82 14996273708747435023
11135609 149 18338220652825444012
11135609 201 8286189561625653125
11135926 11 18193001645586125196
11227688 84 18119533137664385122
11410812 94 16081363000639005526
11497681 19 18270970034473961310
11991303 11 17900819345112876645
12107183 9 18269292196440645201
12166972 35 18041003946659340326
12342043 65 17316225780666376571
12422481 6 17131558249572666126
12633257 1 15841551911536921721
13009979 54 18130797745353302601
13540713 5 18267328498263882888
13782708 43 17895471539972882019
15163728 17 13118283616516879504
15183329 4 15791728573254247330
15320294 125 17418098741362714031
16992828 155 14869860297202559715
17686467 74 18340762668902312018
1813 80 18201445804286696701
18222031 100 18411978053495697346
19315092 285 17917991694172287488
19841028 212 18057877129952615991
20028762 73 18130790049231188118
20775438 99 18122049077729404378
208703 8 18410856521566040678
21033650 10 15864067641868115109
21703447 108 18409720777810421168
22393880 68 17458335355942308563
23522609 53 17983333458155969856
23536364 44 18114454561615384637
23559900 14 18188496881737281248
23569914 152 17976505401184846711
2838139 119 12901547966159411206
312425 54 15410895137183020742
34797466 226 16516532260433014397
3882209 13 17174866780236959922
437795 70 15068627054597596774
44802255 64 14346950512217520122
46194498 28 17241611804254902348
513202 73 18270964544334450135
6034566 193 9799393555980384562
6058803 2 18057343871092307593
613672 6 18334562552127960032
6431902 208 18337112255210902410
6691757 9 17487345841846438417
6700243 42 17627263099165148292
6712543 237 15626224580713739646
70251023 43 18335706044099852464
7970288 3 18411700988971235106

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
16.67
4.13
1.94
5.76
3.12
-1.05
-21.54
-1.79
3.97
-0.04
-3.77
-0.8
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1270.78

> <PUBCHEM_SHAPE_VOLUME>
309.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
