5282745
  -OEChem-09042100313D

 48 47  0     0  0  0  0  0  0999 V2000
   -4.0524    1.2157   -0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    0.3133    1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -2.1550   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -2.6209    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -3.1869    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -1.6272   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -2.7450   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -2.1231   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    1.9784    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    2.1309   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    3.1779   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    0.9649    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -1.4323    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    3.1237    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -1.1535   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.3487   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    4.3110   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.1769    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -1.9311   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -1.2169    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -2.7954    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -3.5844   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -3.3788    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -4.1386   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.6766    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -1.4259   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -2.6995   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -3.5100    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -3.0722   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -2.3410    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    1.8409    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.0798   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.2276   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    3.0599    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    3.2771   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    4.0914    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    1.1687    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748    0.9148    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -1.3810    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    3.0718    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    2.2023   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.9971   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -1.5635   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -0.4043   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    4.3685   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    4.2180    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    5.2489    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    2.0733   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  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  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  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
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282745

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
39
37
44
19
12
13
28
36
31
8
30
47
6
16
14
9
24
17
27
5
21
45
38
35
46
34
11
33
10
22
18
20
3
4
23
32
7
41
26
40
43
25
29
42
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 -0.29
15 0.06
16 -0.29
18 0.66
2 -0.57
39 0.15
44 0.15
48 0.5
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 18 anion
3 10 12 16 hydrophobe
3 9 11 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00509BB900000001

> <PUBCHEM_MMFF94_ENERGY>
0.2879

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18342468053242089593
12038231 1 18122343471587380580
14466204 15 18266732674767050904
14940714 1 9336523323956651749
16760501 71 18339654395130068315
17093844 170 18411692206263807032
19930381 70 17689712382688027495
20567600 299 18270677696364071512
20621476 13 18337950198544319436
20621476 7 18339371746804157961
3014063 31 18410854317978156060
338550 245 18263653852956813204
474 4 18410571833494921898
6433294 58 18339640036500587264
653340 110 18268983211929299872

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
9.45
5.7
0.77
4.82
3.85
-0.09
-1.35
-0.35
-1.39
0.31
0.39
0.04
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.171

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$