445639
  -OEChem-06042102423D

 54 53  0     0  0  0  0  0  0999 V2000
    7.2438    0.3284   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472   -0.1564    1.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -1.5706   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -1.3743    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -2.3907    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.9226   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.3600    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251   -0.6197   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    1.9525    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    1.3590   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -2.6942   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    0.7880   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    2.4841   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.8265    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -3.5599    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    1.7249    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    2.4473    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.7868   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -3.8707   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    0.2564    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -0.6036   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -2.0763   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -2.3555    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.8479    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -1.8633    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -3.3435    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    2.9375   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.3077   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    1.9612    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    0.3378    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239   -0.5581    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   -1.2134   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    2.5759    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.9403    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.3772   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    0.7391   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -3.1921   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -1.7440   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916    1.2045   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.7258   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    1.9282   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    3.5260   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -0.1828    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    1.4521    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -3.0521    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -4.5038    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    1.8410    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    3.0866    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    0.1451   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    1.8000   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -2.9499   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -4.4899    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -4.4129   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    0.0024   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445639

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
47 0.15
48 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0006CCC700000001

> <PUBCHEM_MMFF94_ENERGY>
0.3555

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 18264205993131333872
11200772 71 17972900312905648404
11513181 2 18058729096576158679
13402501 40 18413673521420763246
14251740 79 18343305889887535969
14251757 5 17976274743443601644
14466204 15 18411700993186262400
14647877 51 18196376909706723006
15183329 4 18333730230246674216
16719943 64 18408885169925804018
20609170 92 18043242454214117013
20721686 56 18336271163460215915
21236236 1 18411983571969847456
23559900 14 18269267036126962521
338550 245 18335145284748167198
373842 8 18336821971177341442
5085150 59 18341322336820639650
559249 180 18334574637971030873
59755656 215 18412829071179880454
6138700 20 18339078294055156679
6437827 68 18410856555761703106

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
15.31
4.41
0.86
20.96
4.45
-0.04
-4.69
0.16
-2.29
-0.04
0.25
-0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.772

> <PUBCHEM_SHAPE_VOLUME>
252.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
