70424778
  -OEChem-04232409493D

 27 27  0     1  0  0  0  0  0999 V2000
    4.7538   -0.5066   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    0.4747   -0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    1.5056    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -1.2309    1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -0.7968   -0.2651 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0948    0.4716   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    0.4715    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.3008    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.3567   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -1.9174    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.4737   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    1.3020    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -0.3556   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.4575    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -0.3786    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -1.0987   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    1.9499    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.0050   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.5913    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -2.2642    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -2.7708    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    1.9501    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -1.0007   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -0.2867    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    0.6240    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6831   -1.0991    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031   -0.6246   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70424778

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
11 0.08
12 -0.15
13 -0.15
14 0.66
15 0.06
17 0.15
18 0.15
2 -0.23
22 0.15
23 0.15
24 0.4
3 -0.57
4 -0.57
5 0.34
6 0.09
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 acceptor
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
043298CA00000001

> <PUBCHEM_MMFF94_ENERGY>
38.7404

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17846212271874997696
10219947 1 17917997200030268141
106641 1 17203037594857440051
11132069 177 16917345922392490429
11543360 7 17167872979739092852
11769659 78 18187079533654790427
12032990 46 18272092673334561460
12251169 10 17561081414553947566
124424 183 18413106161100249293
13675066 3 17346877819200495076
13705890 14 17822009809155476556
13760787 5 18059849593091934149
14252887 29 17917434194595738934
14350558 41 18113344102073851030
14911166 2 13334741236423990669
14943859 89 11312056539291154525
15309172 13 17346881147874028863
15375462 189 18272925033833479570
16945 1 17131829858899013332
17834074 16 18187366540581228379
187816 3 13840268082693472229
19026448 4 18040989648649992629
200 152 18410572872765510043
20281407 28 18260552246723858331
20645477 70 18342453738000034558
21267235 1 18201444645288779998
21293036 1 12324242771613916269
22485316 2 18410009974831763619
22854114 59 15769776844927249575
231179 274 10087641494416893360
23402539 116 12463564063687302969
23402655 69 12468626249528483583
23463225 33 18202562860908370788
23557571 272 17095516279752075972
23559900 14 18114462357055068168
26918003 58 18408321085873708507
2748010 2 17128749985079907060
4047638 21 10447933879548135197
4072396 5 17703225118758242375
42 15 18410857655083290495
465052 167 18272656774582175111
4990 188 15213022639438862563

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
8.57
1.46
0.97
3.11
0.05
-0.09
2.89
1.08
-0.88
0.42
0.19
0.15
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.472

> <PUBCHEM_SHAPE_VOLUME>
162.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$