6365495
  -OEChem-05042407313D

 55 55  0     0  0  0  0  0  0999 V2000
    4.0183   -1.6429   -0.5007 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -2.2912    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.4786   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -2.3991   -1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.4923    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    0.7168   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.8934    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    0.2118    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    0.6066    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1530    0.3699   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    0.9700    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453   -0.1179    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    0.6879    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6707   -0.0218   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    0.9605    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9638   -0.4829    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.0322   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058    2.2360    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1527   -0.3590   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    0.2508   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    2.5187   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475    1.5262   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -3.6153    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.5708    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.0416    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310    1.7866   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.2069   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.3695   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    1.9647   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050   -0.8470    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    0.7546    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -0.4601    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    1.1583    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912   -0.1888   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663    1.4249   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    2.0474    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    0.4988   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3170   -1.1606    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6251    0.4688    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    1.3328    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -0.3217    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4952   -0.6242   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7872    1.0173   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8632   -1.5260    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1494    0.1176    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    3.0205    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2980    0.6795   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0104   -0.9726   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0672   -0.6938   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.4985   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    3.5120   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.7468   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -3.8641    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -4.3199    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -3.6871    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6365495

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
13 0.14
15 -0.14
17 -0.01
18 -0.15
2 -0.46
20 -0.15
21 -0.15
22 -0.15
23 0.28
3 -0.65
4 -0.65
46 0.15
50 0.15
51 0.15
52 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
6 15 17 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0061213700000005

> <PUBCHEM_MMFF94_ENERGY>
22.8058

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.314

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17704075105913914525
11135609 127 18189056571932610660
11638347 137 11167949065393754901
12730499 353 18334585655047071920
13533116 47 18343301444364217568
13617811 41 17822296785853899541
13835254 42 18261109612946703580
14118638 360 18411984637391113329
14251764 18 17561368383838393105
14251764 46 17775568658227778729
14512766 119 17532641331966209109
15152005 1 17412760406041702246
15183329 4 18060140938435935603
15510794 2 18113621210250477059
17134984 74 18409450292990161570
1754908 1 11671776110121164661
1818759 1 17060060381033252343
20157964 124 18334577945116603560
20645477 70 18341900645840368096
20721686 124 17822012026192552058
21150785 3 18408604777697355789
21360442 33 17896312524201986050
21360442 67 18259987097536971387
21360443 126 18186804724910785811
33532 11 18131630085263158943
34797466 226 18040998457654485325
4073 2 18262805184609237211
57359948 33 17167865253114273550
59520647 119 18341612685669795679
59520757 100 17458915962644149034
59521120 56 15482377760212592829
6025842 7 18408042893085552842
67123 10 18411981391318548613

> <PUBCHEM_SHAPE_MULTIPOLES>
459.57
31.2
2.58
1.11
106.86
2.34
-0.02
0.62
-9.04
-8.03
0.48
-0.91
0.36
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.421

> <PUBCHEM_SHAPE_VOLUME>
279.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$