66897688
  -OEChem-04232423153D

 48 49  0     0  0  0  0  0  0999 V2000
   -4.1602   -1.2039   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    2.7614    1.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -0.8479    0.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.8561   -2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -0.7006   -2.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -3.0074    0.7693 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1515   -1.7950    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.8039   -0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -1.8974    0.7800 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2043   -2.5323    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -3.2861   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -2.4539    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752   -3.1930   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   -0.4418    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    1.8995   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    2.8698    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    1.7889    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    1.6085    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    3.0912   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.0607   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    1.1000   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    4.0614   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -0.7129    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    4.1721   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    0.9562    2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -0.2046    2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.5609   -1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -1.3583   -3.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -4.3655   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -3.0284    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -3.1094   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -3.4119    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -1.6834    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -2.2396    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803   -4.2220    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3630   -2.6272    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783   -3.2064   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    0.9550   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    0.8972    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    3.1906   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.6154   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    4.9066   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    1.3479    3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    5.0999   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -0.7019    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -1.5470   -4.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903   -2.2982   -3.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -0.6169   -4.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 25  1  0  0  0  0
 19 24  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 27  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
66897688

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.28
14 0.78
15 0.12
16 0.08
17 -0.15
18 0.08
19 -0.15
2 -0.17
20 0.09
21 -0.15
22 -0.15
23 0.13
24 -0.15
25 -0.15
26 -0.15
27 0.63
28 0.28
3 -0.57
38 0.37
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.52
7 -0.52
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
4 10 11 12 13 hydrophobe
6 15 16 17 19 22 24 rings
6 18 20 21 23 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
03FCC71800000001

> <PUBCHEM_MMFF94_ENERGY>
105.2245

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18337685216580376339
11374522 58 17415593993956652703
11582403 64 15894383269253878312
12202916 173 17625786441166792197
12293681 25 17558273116218415406
12363563 72 18335415824595587523
12553582 1 18262243334457516019
12712778 12 17976517452393931346
12990986 174 18409724032672359970
13726171 33 18198928971006091040
13965767 371 17201343320859656522
14863182 85 17686618356788695917
14866123 147 18267297648140770081
15274700 34 11569370362847597944
15484559 13 17109879492757800109
15664445 248 17973732664276963941
1813 80 18266752444691307875
20603629 256 14906476478722782740
20775530 9 18340495559652196255
21133410 62 15166823767759465766
21781051 124 17970360213660417545
22440779 20 16124759585861859804
22849339 104 18122913022905627173
23428019 142 16473228746060104446
23559900 14 18052800478671599664
25222932 49 17903351846698161323
57307002 85 17414716463175393526
7987 15 18059583472544094245
84936 182 8645122929464041101

> <PUBCHEM_SHAPE_MULTIPOLES>
525.18
9.39
5.24
2.28
5.19
3.69
1.46
-11.83
-0.81
4.19
0.46
-2.64
-0.99
1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1117.114

> <PUBCHEM_SHAPE_VOLUME>
292.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$