169241
  -OEChem-05052417353D

 48 48  0     0  0  0  0  0  0999 V2000
    1.8222    1.4603   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    2.2390    0.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -1.8517    0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -0.6709    2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    0.2623   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    0.3099    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369   -0.8609    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821   -0.9124   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    1.4326   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.4655    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    2.6237   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8801   -2.0772    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.4075   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    2.6592    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    1.3803    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.0855   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -1.1289    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    0.0990   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -2.3294   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -1.1016   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198   -2.3157   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.1760    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    0.1140   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    1.2364   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -0.6522   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    0.4375    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -1.8226   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -0.7444    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    2.3954   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    1.3166   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0531   -1.0432   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    1.5687    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    0.5114   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    2.5097   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    3.5767   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9644   -1.9899    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8914   -2.1104   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3923   -3.0310   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204    0.6666    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8581    0.3388   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3889    1.2351   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    2.7914    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    3.5102   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    1.0385   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -3.2838    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -1.0911   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -3.2504   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -1.8751    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 48  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169241

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
14 0.28
15 0.63
16 0.09
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.63
3 -0.65
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.15
48 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 22 anion
3 8 12 13 hydrophobe
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0002951900000001

> <PUBCHEM_MMFF94_ENERGY>
45.1175

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
117089 54 17913219658757575494
12592606 108 18342737430435293447
12596602 18 17917715725491635361
13383661 66 16985485823995984166
13533116 47 18201156654572790513
13989917 61 18266181815284341239
14123256 34 18411423912763156847
14251740 57 18342453746858864337
14251764 30 18060137618125697503
14931854 50 17968100776392280799
15183329 4 18261387833413460181
15324115 91 15647042734169066153
15721738 202 18131073727451313843
20028762 73 18202002101220069839
20645477 70 18333726953129235109
221357 26 18409168787837467942
23016692 55 18409733941652567805
23569914 2 14566237240105339054
239999 70 18335417993475385604
2871803 45 18186802448482997712
3004659 81 18260546728033923677
3472631 163 11891343049257369113
404807 78 16516265057775482947
439807 62 18261393300226164287
465052 167 18201722846772456741
58260988 587 17560228275942749160
6786 2 11554240700434151128

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
19.44
2.94
1.09
43.42
0.68
-0.31
-12.17
4.08
-1.88
0.03
-1.22
-0.26
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.059

> <PUBCHEM_SHAPE_VOLUME>
253.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$