5280450
  -OEChem-06042102443D

 52 51  0     0  0  0  0  0  0999 V2000
   -7.1640    0.1939    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -0.7625   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.3128   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    2.1518    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    1.5406    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.9047   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    0.6702   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    2.7876   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    0.8502    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.2797   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -2.6178    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    2.5259   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -2.0881    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -2.8878   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    1.6049   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770    0.7218    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -1.7770    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0486    0.0065    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355   -0.5651    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -3.2928   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    1.5445   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    0.2512   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    3.2146    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.9320    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    1.3061    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    2.5979    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    2.0841   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.8475   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.3852   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    0.9135   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    2.6741    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    3.8424   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271    1.9001    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    0.5749    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.3719   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -3.0879   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -3.5029    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -1.7937    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    3.1240   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.3335    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -3.0129    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -3.6830   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -1.9896   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    1.5207   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.5500    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    1.2447    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -2.6426    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -0.5057    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -4.2190   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -3.4564   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -2.5128   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9139   -0.3540    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 52  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 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  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 18  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  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
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280450

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
12 -0.29
13 0.14
15 -0.29
16 0.28
17 -0.29
18 0.66
19 -0.29
2 -0.57
39 0.15
44 0.15
47 0.15
48 0.15
52 0.5
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 18 anion
5 10 11 13 14 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005092C200000001

> <PUBCHEM_MMFF94_ENERGY>
5.0719

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12596602 18 17489588952366036704
13111901 25 18270966856029817963
13533116 47 18410576201508343056
1361 2 18409731746475899754
14251740 57 18058737892594547798
15119646 104 18411139117776765321
16760501 71 18410013251765703603
20028762 73 18272651216841961182
20554085 129 15410898423528885989
20645477 70 18113616781427544536
21197605 99 18337115669356442491
21304303 282 16598753894862530524
21304303 94 18267045945903716660
338550 245 18263644120523412588
3680242 22 18410857646277409258
373842 8 18336548338900480011
5283384 97 18409160009035253709

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
14.71
4.22
0.96
22.08
2.02
-0.02
-1.58
3.19
-3.43
-0.95
-0.11
0.18
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.206

> <PUBCHEM_SHAPE_VOLUME>
250.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
