5283387
  -OEChem-04262407013D

 55 54  0     0  0  0  0  0  0999 V2000
   -7.9269    1.2439   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    2.8604    0.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    0.0550    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.5651   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -1.1342    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -0.7923   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    1.3823   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -1.8536   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -2.2993    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    0.3225    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    2.0364    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -2.4234   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -2.6248    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    0.5739   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584    3.3247   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -3.7217   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -3.8113    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    1.6565    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774    3.8907    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762    1.8792   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -0.6570    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.2192    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313   -0.7714   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.1671   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.2460    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -1.3845    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -0.4994   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -1.6954   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    1.2099   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    2.0792   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -1.6551    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -2.6022   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -2.0575   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -3.1880    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681    0.0459    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    1.2441    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    2.2483    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098    1.3191    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -2.6069   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.6736   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.8509    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -1.7377    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9621   -0.3591   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    0.8629   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    3.1280   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    4.0697   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -4.6334   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -4.7945    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    1.3855    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    2.6075    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174    4.1232    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050    3.1794    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667    4.8127    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2520    3.1104   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    3.3687    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 20  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283387

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.8
20 0.57
47 0.15
48 0.15
54 0.37
55 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 19 hydrophobe
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00509E3B00000001

> <PUBCHEM_MMFF94_ENERGY>
4.8674

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18271234045681480784
10740516 88 10591756627976420325
11135609 127 18337384916914636999
11135609 187 18412265042941748161
11421887 103 18337099163966935956
11476731 99 17391049471183200349
12821665 9 18412822496154909343
14223995 32 18197496432436437792
14251764 30 9151181939382309146
14931854 50 17846506932686261048
15152005 77 11386354972123336073
15803439 3 16702028621061697814
16120349 189 18339081592273704470
20165401 70 8430014457516181593
21095086 4 8935011369208636712
21298829 104 18409731776451253285
21682296 61 10087633806794828591
23522609 53 17344641336189669763
270888 7 18410856594590696458
2748736 6 18410852196554364600
34797466 226 18056482756077128775
393628 179 18059568148776555256
393628 194 18264208182926865116
56633871 153 11097855232970667992
58260988 114 11170728613529957886
58260988 647 9799683818708454023
6327066 14 18340206388373912798
636775 8 8357721603051151224

> <PUBCHEM_SHAPE_MULTIPOLES>
400.74
27.6
5.65
0.94
13.02
0.89
-0.05
-49.39
-1.61
-7
0.48
0.2
0.14
1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.782

> <PUBCHEM_SHAPE_VOLUME>
253.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$