15051716
  -OEChem-04192409333D

 48 51  0     1  0  0  0  0  0999 V2000
   -1.3599   -1.1351   -1.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -1.8549    0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -2.7340   -0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    2.2888    0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.2078    1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -4.6944    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    3.0055   -1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    2.1077    2.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118    0.6638   -0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.0124   -1.7805 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2451   -4.3840   -1.7693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662    0.4905    0.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3866    1.4260   -0.7531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5278   -0.8255    0.2169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7376    1.0348   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -0.8113    0.8628 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8386    0.0680    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    0.4395   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    1.2565    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -2.2243    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    0.5283    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    1.2694   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713    0.4680    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    1.3484   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    1.7177   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -3.9984   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    2.5755   -2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.1080    2.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    0.6699    4.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.8751    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    2.4920   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    1.9105   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.6470   -2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -0.4153    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -2.8796    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -2.2004    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -1.6743    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    1.5573   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    1.1223   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2411    0.0885    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -0.3785   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    1.6962    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    2.8363   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -5.2931   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -3.7712   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -0.3229    4.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    1.3715    4.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    0.6632    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051716

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.26
10 -0.49
11 -0.8
12 -0.05
13 -0.05
14 0.65
15 0.46
16 0.14
17 -0.14
18 0.1
19 0.57
2 -0.68
20 0.28
21 0.08
22 -0.15
23 0.06
24 -0.15
25 0.09
26 0.78
27 0.42
28 0.66
29 0.06
3 -0.43
30 0.1
31 0.1
37 0.4
38 0.15
4 -0.57
42 0.15
43 0.06
44 0.37
45 0.37
5 -0.23
6 -0.57
7 -0.57
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 donor
1 2 acceptor
1 2 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 1 10 14 16 17 18 rings
6 17 18 21 22 24 25 rings
7 1 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00E5ABC400000001

> <PUBCHEM_MMFF94_ENERGY>
100.9472

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.396

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17168146753729249860
11582403 64 16197293426952480834
12160290 23 17831836307613402223
12788726 201 17760082217318230838
13134695 92 17412726333827368081
13583140 156 17916853656867051057
14955137 171 17314212377270791344
16945 1 18121241808165178247
17980427 26 17414394443617549120
1813 80 17621045261487601127
18785283 64 18261398788925531526
20600515 1 16159308328423122236
22149856 69 18411706492147732843
23352939 185 17833288419087294414
23419403 2 17548950296743388716
23559900 14 18045781192123356053
2748010 2 17465915200141381551
3552219 110 17552367575131803794
59554788 248 17896297216800502813
6442390 28 18268716189337847435

> <PUBCHEM_SHAPE_MULTIPOLES>
534.91
7.09
4.25
2.99
9.61
6.73
3.04
-6.69
0.41
-3.62
-2.22
-3.6
-1.33
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1163.329

> <PUBCHEM_SHAPE_VOLUME>
286.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$