5280915
  -OEChem-04192414193D

 57 56  0     1  0  0  0  0  0999 V2000
   -7.1586    1.4098    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    1.9279    2.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -1.0180   -2.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592   -0.4047    2.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541   -2.1781    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050   -0.6953    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455   -1.9082    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735    0.3740    1.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2718   -2.9669   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867    1.0260    1.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4169   -4.1965   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    1.7753    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -5.2185   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    0.5336   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.5309    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -0.0642   -1.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3501    0.0747    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    1.4910    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    1.0274   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    2.2215   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2334   -0.9718    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    1.3135   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    1.9353   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.3787   -2.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    2.6645   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973   -0.2233   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062   -1.0416   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -2.3453    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -1.5924    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736   -0.1027    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065   -3.2866   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -2.5158   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761    0.2425    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -3.8783   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -4.6790    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700    2.5952    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -5.5871   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -4.7797   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -6.0735   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    0.9916    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755    1.2814    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    1.0498   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -1.0928    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -1.2553   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -0.6057   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    2.2898    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    0.7430    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    0.6521    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.6745    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    1.6173   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    3.0349   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -1.3656   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    0.6970   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    1.1148   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    2.9702   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    3.4798   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412   -1.0776    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 16  1  0  0  0  0
  3 52  1  0  0  0  0
  4 21  1  0  0  0  0
  4 57  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  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
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 18  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 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
 19 22  2  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  2  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280915

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
10 0.42
12 -0.29
16 0.42
17 0.06
18 -0.15
19 -0.29
2 -0.68
20 -0.15
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.68
36 0.15
4 -0.65
40 0.4
46 0.4
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.4
53 0.15
54 0.15
55 0.15
56 0.15
57 0.5
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 21 anion
4 6 7 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050949300000001

> <PUBCHEM_MMFF94_ENERGY>
27.1077

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.889

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15841552942361286349
10622 236 18049164660011739391
11211813 140 18187641440279571839
12173638 108 17749681800673390414
12218070 45 18341610451300020382
12712778 12 17988654034003828431
13008946 119 17981044112403431697
15326923 133 17842857537287541871
15519825 34 18202278134472566550
1768 4 13614235997072710217
18603816 31 18333730239290263369
22864921 47 17749102254618351962
23389318 12 15864366710327991702
312425 54 18059588931537217581
406291 66 17095523951449877064
5718773 13 17168148901967265288
57634706 229 12463289267078997764
59682541 52 11530486623726454832
6636735 143 18201995508793313249
6712543 237 18271247123355437710
9511036 111 18336539508041439934
96874 4 18262235641912781775
9953998 17 18131631171241109857

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
27.13
4.76
2.35
46.25
7.02
-0.43
16.75
-20.02
-10.31
2.5
1.96
-0.6
-6.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.523

> <PUBCHEM_SHAPE_VOLUME>
295.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$