4059
  -OEChem-04262410313D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.4414   -0.0462    0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    0.3971   -1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.3924    0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.6421   -0.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2184   -1.1295   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.1205    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -0.0706    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    1.0375    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -1.3720    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.9431   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    2.3859    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.4663   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.3089   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -1.4473   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -1.5293   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -1.9212    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    0.7839    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.8302    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -2.2979    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.8350   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    3.1915    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    2.4893   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    2.5321    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -2.4405   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -0.3825   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    1.1028   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    1.0617   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4059

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.14
12 -0.15
13 -0.15
19 0.15
2 -0.68
20 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 -0.68
4 0.28
5 0.28
6 0.08
7 0.28
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
6 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000FDB00000005

> <PUBCHEM_MMFF94_ENERGY>
38.299

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408599249747190650
10980938 120 18410007762812868894
11031198 65 18260274083114302430
11471102 20 18410009944281617903
12932764 1 17749659762136104555
14144814 61 18342458144668057099
15442244 35 18269841904270829328
15775835 57 18410578430511265439
16945 1 18411414033947725938
17844478 74 17821730524649068757
18186145 218 18409727365561895086
20339313 130 18341619195958319042
20606313 2 18410856572841241554
20645477 70 18411699846441161199
20871998 22 18127415553724600094
23402655 69 18413387622754299189
25 1 18334858337698433898
74978 22 18200591518127197623
84936 182 17700412760877295224
9939556 21 18129941307562725295

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.94
1.72
0.81
5.44
0.67
0.13
-0.19
-0.14
-1.22
-0.04
0.5
0.04
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.621

> <PUBCHEM_SHAPE_VOLUME>
146.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$