70074475
  -OEChem-04242412013D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.0560   -1.2510   -0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.6522    1.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241   -0.7219   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    0.1500   -1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -2.0647    1.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -0.5706   -2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -2.7349    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    2.4826    0.8676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    1.0469    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.2597    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -0.5486    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -0.3233   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    0.1479    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -0.0814    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    2.1607   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.3115   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.6891    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    3.4353   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584   -0.3333   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.8957    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -0.5120   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    3.5413    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    0.0961   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -0.9046    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -1.3484   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.1951    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    2.0751   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    0.7773   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.9970    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    4.3180   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.4019   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -1.3805    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    4.5128    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772    0.2832   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -2.9324    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   -0.7325    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164   -2.3643   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215   -1.4373   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 23  1  0  0  0  0
 16 28  1  0  0  0  0
 17 24  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70074475

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.4
11 0.18
12 0.42
13 0.4
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.66
2 -0.57
20 0.66
21 0.08
22 0.16
23 -0.15
24 -0.15
25 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
35 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.62
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 11 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 4 6 19 anion
3 5 7 20 anion
6 14 16 17 21 23 24 rings
6 8 9 10 15 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042D406B00000001

> <PUBCHEM_MMFF94_ENERGY>
84.5637

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 11098395072206911220
10764073 3 14328398348455993497
11135609 201 10953724596304208687
11315181 36 17968386684829853550
11578080 2 17534024619902876420
12236239 1 17896042053215647816
12363563 72 18342175604676470573
12553582 1 18410008836538771675
12707595 3 18339356487075394939
12714826 92 18131070402998998264
12788726 201 18263637377551495121
12892183 10 13039194705495326918
13103583 49 14908188563802677822
13544653 18 17703507778608032120
13583140 156 17558811916187779514
13690498 29 18114180908407713967
13782708 43 17631457779101315406
14251757 5 18334854983624543989
14251764 30 18342180011181742655
14508225 48 18411974754460596044
14790565 3 17907296546943457009
16752209 62 18338505348773710873
17349148 13 17821736018450174344
17357779 13 18130773564993107933
1813 80 17988095485590207701
18927931 339 18340217314369865382
200 152 17968104135520683154
204376 136 8574438625143152689
20775438 99 17183894212882346755
20871999 31 18409729521725148456
22182313 1 18046613771222735241
22393880 68 17458339762758134622
22620623 9 18059287648023891653
23175994 123 18411135879117891709
23402539 116 18337115575214873172
23557571 272 18201439112928050704
23559900 14 18334009540729107896
25147074 1 17824818945732598328
266924 1 17968935263237237826
2838139 119 14851603293639029510
3004659 81 18113897178261455686
314173 85 18273492381564341440
59755656 520 16661225649585439056
6669772 16 17620481646057309580
7970288 3 18341617074081945126
84936 182 10810712239401221503

> <PUBCHEM_SHAPE_MULTIPOLES>
468.42
11.74
2.97
1.53
13.27
2.69
-0.19
-8.66
-4.72
-3.28
0.78
-0.41
-0.49
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.783

> <PUBCHEM_SHAPE_VOLUME>
254.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$