5355851
  -OEChem-10261508083D

 31 31  0     0  0  0  0  0  0999 V2000
   -2.0835   -0.0453    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    1.4472    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -0.7270   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -1.6644    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269   -0.1291   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.3682    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    0.8894    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    0.3003   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    0.2867    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.8482   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -1.0431    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.1390   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -1.5613    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    0.6206   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   -0.7295   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -1.2885   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348   -2.4778    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -1.1303    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -2.1094    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -0.9148   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765    0.5634   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    0.4293   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    1.0928    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    1.8257    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.6356    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    1.7893   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.7315    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    2.1931   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -2.6137    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    1.2682   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -1.1333   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5355851

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.06
30 0.15
31 0.15
6 0.66
7 0.42
8 0.03
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 5 hydrophobe
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0051B94B00000001

> <PUBCHEM_MMFF94_ENERGY>
28.7487

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 12540693700131084693
10447042 23 18412537709119713662
10680689 15 17022906748652842161
10912923 1 18272938202155840672
11089746 13 14273736300212356396
11287383 113 17895195544846302858
114248 4 17967814972125101635
12107183 9 17619352004652729296
12236239 1 18202003205685319860
12596602 18 13901905626621119087
13167823 11 18412545405289670646
14123238 8 18343302573919419580
14251718 22 18040998483202326995
14252887 29 15482678961604951020
14576447 43 18411982455879490322
17834072 33 18411701006340241676
18186145 218 17095245821371870889
18222031 100 16988840596447101721
200 152 18342460335138301400
20645477 56 7997973479541703801
20645477 70 18335141960475453138
22485316 2 18411982442477701768
22646028 1 18273495667230133857
23402539 116 18409166584619809717
23402655 69 18040713641018833061
23559900 14 18338228383718863737
2871803 45 18187363199518392234
29717793 49 18272088275224786044
3004659 81 18335419041647697002
314194 84 18202563998884949399
3268164 11 16226038990424732359
351380 3 17918273173143375319
4214541 1 18411139104322190129
465052 167 17917996113123974286
5104073 3 18343865498060937456
573450 72 18130787798303587561
57483677 66 18411699897990902295
5924683 9 10951468437135686405
602551 16 15913035560673962702
7495541 125 17774999115889578328
77779 3 18410014320916803960

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
14.07
1.46
0.86
5.08
0.32
-0.11
3.31
-3.01
-0.09
0.17
0.74
-0.02
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.999

> <PUBCHEM_SHAPE_VOLUME>
174.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
