5748487
  -OEChem-05092407583D

 33 32  0     1  0  0  0  0  0999 V2000
   -1.1368   -1.8058    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    1.1311    0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.4635    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.9310   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    0.4861   -0.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806   -0.2318   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -0.8940    0.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8840    0.5266    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.3426   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    0.7328   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749    0.0930    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    1.3948   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    0.6724    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.2950   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -1.4807   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    1.3180    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -0.1490    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -1.9307   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -0.9252   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -2.0313   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.0752   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    0.2428   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    1.6220   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    0.1239   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    2.1038    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.9610   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.3009    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    1.4076    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.1244    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    1.9092   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -1.0708   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    0.2351   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772   -1.4268    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5748487

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.57
12 0.3
14 0.28
2 -0.68
24 0.37
27 0.4
3 -0.57
30 0.4
33 0.4
4 -0.68
5 -0.73
7 0.34
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 donor
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0057B70700000001

> <PUBCHEM_MMFF94_ENERGY>
22.83

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17846211146446146230
10465860 250 16845572011092071834
11615757 297 12612755713890840022
12186901 62 16515400742191984038
124424 183 17132113537178031425
12932764 1 17313374673621442888
13024252 1 13551460502098279219
13296908 3 17060054895347217032
14943859 89 17989208148829746281
16945 1 17386275588513791349
17834072 14 16702299049134173384
17834072 8 18201440237929758316
18186145 218 18334566958532354968
1986462 14 18410572911415045142
200 152 17561363981022063582
20279233 1 13901911111251846092
20645477 56 17895192259602906236
20645477 70 18273217504517351062
20653085 51 18040721414925586512
20671657 53 18343867714976269724
22485316 2 17132111355835525654
22854114 59 9799693697180362702
23402539 116 18342734100654224325
23559900 14 17775562053379999936
3286 77 17916295207385455901
347723 3 15913049777384860137
58051976 100 18413107294354671127
81228 2 16955637724763361731
9882013 296 7853571309908560024

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
7.91
1.39
1.25
7.52
0.23
0.01
0.74
1.3
-0.38
-0.08
-0.58
-0.03
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.108

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$