70289501
  -OEChem-05112405053D

 46 46  0     0  0  0  0  0  0999 V2000
   -1.7658   -1.3971    1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206    0.1633    0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.9157   -1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2317    1.6983    0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -2.2270   -0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    2.4625    0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -1.1934    2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -2.0219    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    0.2164    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.2300   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -0.7628   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    0.9508    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.1148   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    1.0658    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -0.8955   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.5986    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -0.8648    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -1.5836    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.3666   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    1.1531   -1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   -2.3789   -2.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -0.2347   -2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522    2.9011    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    2.2437   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -1.6969    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959   -1.1292    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -3.0186    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -2.1394    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.7522    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    0.7626    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    1.4054    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663   -0.4714   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -1.4493   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    2.5134    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -0.3468    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -3.3031   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -2.6387   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.6724   -2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -0.8052   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227   -0.7592   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065   -0.2322   -3.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    3.6810    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814    2.7165    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    3.2685    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8147    2.1541   -3.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242    3.2510   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70289501

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.03
11 0.08
12 -0.15
13 -0.15
14 0.08
15 -0.18
16 -0.15
17 -0.14
18 0.71
19 0.71
2 -0.43
20 -0.12
21 0.28
22 0.14
23 0.28
24 -0.3
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.36
45 0.15
46 0.15
5 -0.57
6 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 10 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0430885D0000001D

> <PUBCHEM_MMFF94_ENERGY>
72.9918

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 17894908512830874571
10554248 39 17775294872149532292
10883706 89 18189315958677813464
11089746 13 18409442553596166034
11552529 35 13842271483311237249
12403259 415 18336562542061532675
12422481 6 14851877015661979691
12596602 18 13190355564731187981
12616971 3 16701754752097520971
12969540 114 18343301461876577779
13103583 49 13407084673911044657
13941219 33 8286210474206376597
15003188 33 17846775191600384671
15081414 286 18270698544594769184
15183329 4 17846214436454132414
15238133 3 16588027905197525604
16079462 125 18409449215264184296
17780758 139 7925634436360081831
21033648 144 18202009857883084943
21033648 29 18040440971204880273
21054139 6 14764629711815391788
21859007 373 18114456761166024694
21968339 14 17989198244925357744
22288116 15 14620239714615794104
23559900 14 18115603560283983398
2838139 119 18262794048038340281
312425 83 17701259119074959837
3610482 184 16343158986284906921
4015057 19 17917714612388048603
484985 159 10807943674266443599
6697151 62 18127693717429634526

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
17.74
2.89
2.16
1.63
0.65
-0.49
11.23
-4.03
0.79
-0.18
-2.78
-0.43
5.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.629

> <PUBCHEM_SHAPE_VOLUME>
265.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$