70489366
  -OEChem-04242421193D

 29 29  0     0  0  0  0  0  0999 V2000
    2.3846    0.1975   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -1.1184    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.6744   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    1.4641   -0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    0.5599   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -0.1217   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -0.7778    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    0.8877   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.4593   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -1.7874   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -0.7007    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    1.6289   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    0.0769    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    2.9860    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -2.5100    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.9218   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.2752   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -2.8470    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -1.1868    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.4553   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -0.5836    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    0.8792    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    3.6280   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    2.8748    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    3.4475    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -2.5968    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -2.9762    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -3.0301   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    1.1640   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70489366

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.28
12 0.42
13 0.28
14 0.06
15 0.28
16 0.15
17 0.15
18 0.15
2 -0.36
29 0.4
3 -0.68
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0433951600000002

> <PUBCHEM_MMFF94_ENERGY>
55.3167

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18040431070925877404
10608611 8 18343299232856895392
11132069 177 18335984177407006764
13140716 1 18339648948742304209
13214271 11 18342171172207021750
13296909 8 18410009944318580340
13380535 76 18267861684029768615
14325111 11 18410573951319304926
14420673 8 17977375037726986962
14897335 6 18265609888226071095
15219456 202 18130794408585524534
16945 1 18339653230745173973
1741750 31 18199187278374682776
19422 9 18186515493491871634
20112054 60 18413389817382373580
20510252 161 18342741823084297114
20645477 56 18339366262104741820
20645477 70 16701742614962593398
20671657 1 17904486199095159906
20871998 184 18272933838353088303
21339142 36 18340476876744951391
2297311 6 18270133421340026950
2306618 200 17895741946364696621
23402539 116 18341604971148408983
23419403 2 17903326523918611773
23526113 38 17560517283869609194
23557571 272 18272380783977709318
23559900 14 18270684148180689630
2748010 2 18269262642443249565
3071541 12 17621040854539509279
43471831 8 18333726893073786658
5104073 3 18409725150107643122
573450 72 18260535715685029682
6333449 129 18413105043939214869
68521 5 18410856602937745671
9709674 26 18200031733675716494

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
7.41
2.62
0.69
10.19
0.6
0.04
0.45
0.34
-3.53
0.35
0.14
0.07
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.008

> <PUBCHEM_SHAPE_VOLUME>
165.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$