5312529
  -OEChem-06042102453D

 56 55  0     0  0  0  0  0  0999 V2000
    5.7619    0.2115    1.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -0.4934   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    3.5987   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    3.6188   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    2.5084   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    2.3238   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    2.4922    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    1.8781   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    1.3917    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    0.5885   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    1.3265    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    0.1086    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    0.2631    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -1.0517    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -2.1346    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -1.9539    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -2.3581    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -3.0425   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -2.0592   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.6635   -1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -2.1542   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -3.3990   -2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    4.5760   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    3.5129    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    4.4405   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    3.8586   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    2.6458   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    1.5251   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    2.4787   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    1.5226   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    2.3560    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    3.4665    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    2.6814    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    1.7123    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    0.4216    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.5287   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    0.7624   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -0.1769   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.1157    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    2.2927    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    0.7849    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320   -1.2332    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -3.0907    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -2.1914    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.5012    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -0.4891    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   -2.1883    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -3.6292   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -3.7926   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -1.6457   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -0.9537   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -2.3484   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -1.3579   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -3.2054   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -3.7172   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -4.2326   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 46  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  2  0  0  0  0
 12 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312529

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.14
11 0.06
12 -0.29
13 0.66
14 -0.29
15 0.28
16 -0.29
17 -0.29
18 0.28
19 -0.29
2 -0.57
20 -0.29
21 0.14
41 0.15
42 0.15
45 0.15
46 0.5
47 0.15
50 0.15
51 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
3 1 2 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051101100000001

> <PUBCHEM_MMFF94_ENERGY>
9.1794

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 16828961998691118604
12100795 323 18198063783770851564
12422481 6 18341621429193633283
12633257 1 18262533596900300025
13111901 137 18126876870620745206
13402501 40 18410294675091712193
14251757 17 18195815067733103090
14647877 51 18051691040968161666
16110190 28 18265054824149746696
20531524 4 18192442878492311956
21591340 35 17039783968107704212
238918 7 18342453712583651814
5283178 26 18342177821075352737
7097593 13 17758682534873663057
9862522 239 18272079535066694962

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
9.2
5.24
2.14
7.54
1.26
-0.3
0.72
6.1
-1.13
-2.57
0.47
-1.36
3.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.12

> <PUBCHEM_SHAPE_VOLUME>
273.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
