4471128
  -OEChem-04262411423D

 46 48  0     0  0  0  0  0  0999 V2000
    2.6817    1.9671    0.2357 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    3.0048   -1.3810 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -1.9663   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -2.9551    0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -0.7191    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    0.6242   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    1.3293   -0.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -0.4480   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -1.1809    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954    0.8371    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -0.2388    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    1.8327    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    1.1275    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -0.5926    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    0.5104    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -1.9336   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    1.6004   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -3.2457   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    0.2397    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.3105    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   -0.8639    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -0.7969    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620    1.5490    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7097    0.4429    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552    1.6159    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8783   -2.0509    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303   -1.1159    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -0.1918   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416   -1.9564   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -1.6807    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699    1.3123    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.5771    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    2.6182    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    2.3130   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -0.2574    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    2.0330   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -3.8936   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -3.7017   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -3.0965   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -1.8317    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165    2.4864    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7944    0.5087    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4531    2.5813    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -1.9058   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0392   -2.3709    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3728   -2.8564   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4471128

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
11 -0.18
12 0.18
13 -0.14
14 -0.09
15 0.1
16 0.81
17 0.5
18 0.28
19 0.54
2 -0.38
20 0.09
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 0.14
3 -0.43
35 0.37
36 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.49
7 -0.49
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 11 13 14 15 rings
6 20 21 22 23 24 25 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0044395800000001

> <PUBCHEM_MMFF94_ENERGY>
77.3068

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336256943055536240
10411042 1 17836649618198163702
10835480 77 18338793408806224557
10906281 52 18042144135685272205
11315181 36 18413109472831641393
11421498 54 16773523166003142786
11719270 70 18342735200419176434
11963148 33 18260822696452046634
12166972 35 18338238262402471129
12236239 1 17846778507578666213
12516196 113 18408604768632881913
12596602 18 17846785104759190217
12838862 33 18340749503588008464
13402501 40 18407760330648568904
1454969 45 18335704970236442708
14790565 3 18411983606894224780
15183329 4 18335136471480680545
15927050 60 17692815200259989524
1813 80 17313111821918450853
18681886 176 18341608260787064952
21130935 74 18413107238625740842
21197605 99 18340209707993775103
21267235 1 18408610266006047185
21521721 280 18273214235804613320
21623969 137 18413109454717692655
22224240 67 18342170098834495272
23522609 53 17971785235884504676
23559900 14 18339073900108960529
239999 70 18202290164997839806
3004659 81 17748828522687174908
335352 9 18413392043188166086
3383291 50 17749678506043597371
350125 39 18411698773358590060
4073 2 18259991491725819483
4093350 32 17060340700305258982
4340502 62 18131069342252852284
4461854 278 18199482124334640079
5104073 3 18337962182209879803
5486654 2 18343024419474986420
58260988 647 16485873324123525742
59755656 215 18335987480484874614

> <PUBCHEM_SHAPE_MULTIPOLES>
515.2
18.15
3.06
0.84
11.78
1.04
-0.17
0.6
4
-0.43
-0.92
-0.14
-0.12
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1077.228

> <PUBCHEM_SHAPE_VOLUME>
293.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$