70627081
  -OEChem-04242401103D

 33 33  0     1  0  0  0  0  0999 V2000
    1.8473   -0.2587   -0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    1.1488    0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -0.1201    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -0.7303   -0.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9022    0.4876    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -0.2663   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.1813    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526   -0.1118   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916    0.6286    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -2.1828   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -0.7333    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    0.6265   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -0.3074    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    1.0525   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    0.5855    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -1.1676    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -0.6714   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    0.4644    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.5299    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235   -0.5437   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -0.7017   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    0.9076   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    0.5942    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590    0.1788    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    1.6802    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -2.2875    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -2.8405   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -2.5622   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -1.4137    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    0.9999   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335   -0.6673    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488    1.7484   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060    0.9180    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70627081

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
28
105
117
38
109
71
112
118
84
115
83
88
119
81
62
77
26
94
127
60
108
7
67
102
44
69
122
25
6
11
70
132
91
49
9
21
43
64
110
121
74
59
22
76
116
55
12
52
103
114
73
41
45
131
54
39
78
89
107
126
19
37
14
34
58
35
10
75
57
4
87
2
92
66
30
123
120
5
82
111
27
3
15
50
32
23
42
90
47
96
68
13
36
86
53
128
20
124
101
98
63
129
18
16
79
113
24
85
48
33
99
51
100
8
31
65
104
17
29
130
95
56
40
106
46
80
97
125
72
93

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.2
5 0.28
6 -0.14
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
3 3 8 9 hydrophobe
6 6 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435AF0900000001

> <PUBCHEM_MMFF94_ENERGY>
29.6281

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18201710812574701640
10912923 1 16008751325032175312
11401426 45 17418088823734509648
12251169 10 17240204335287912167
13167823 11 16153421740683803184
13214271 11 18113897157113452703
13675066 3 18334294288375640818
13897977 58 17022911154835568605
14123238 8 17458064871823727236
14251718 22 12823290230642651888
14528608 73 15123220087939648960
14943859 89 18272931630650097071
15219456 202 18115589240862862423
15375358 24 17917710232249185310
17834072 33 16081093705197463398
18186145 218 18201998841518421298
18222031 100 8070023359391184514
19026448 5 16443065010688680986
200 152 13470688148490897324
20279233 1 17918277576033362798
20300324 65 14908180854626103307
20645477 56 18409161147634103876
20645477 70 16773805766756806494
22485316 2 14836122156908226108
23175994 123 18272376377552669353
23402539 116 13182741412243235889
23559900 14 17678461866085442118
2916195 48 18202273736653006392
366044 4 18343017800339650023
633830 44 17917997161196064940
6430166 295 18334853922450675284
77779 3 16950282901456998392
81228 2 17762039344031876059
9971528 1 16917350334057353816

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.6
1.27
1.14
8.82
0.51
0.11
-2.65
-0.9
-0.7
0.15
0.27
-0.11
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.438

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$