5281127
  -OEChem-04262409413D

 54 53  0     0  0  0  0  0  0999 V2000
   -8.0960   -2.7586    0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581   -0.7174   -0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    1.1824    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    2.4900   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    1.1097   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    2.5453    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.1902    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    3.8186   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -0.2493   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    3.9464    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.4164    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -1.4603   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    0.9936   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -2.8678    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    2.9188   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -1.5495    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    2.0211    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -3.9058   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -5.3107    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281   -1.5997   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    1.1028    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    0.3296   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    3.3433    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    2.5790   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    1.9601    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    1.2124   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    1.6706   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    2.4661    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -1.0407   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.3022    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    3.8748   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    4.6883    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123    0.6052    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.1452   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    4.9361   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    3.9121    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.6477   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656   -0.4687    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   -1.2184    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.4271   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    1.2253    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    1.0458   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -3.1181   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666   -2.8962    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    2.9180   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -2.3995   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591   -1.6631    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.0322    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774   -3.6735    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -3.8706   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -5.5863   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -6.0366   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821   -5.3892    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0540   -2.7940    0.1523 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  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 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  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 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  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>
5281127

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
13 0.14
15 -0.29
16 0.06
17 -0.29
2 -0.57
20 0.66
45 0.15
48 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 11 13 17 hydrophobe
3 12 14 18 hydrophobe

> <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>
0050956700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.2222

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18411135883914330791
10319688 140 18337113458086692252
11197282 1 18337674122916564802
11409948 35 18411415129929537415
11409948 41 18197762484064113839
11463208 1 18117288158433333603
117089 54 18339929191179724494
11761917 116 18195255417470515726
13533116 47 18270400632435728065
13911852 28 18411138013416587484
13989917 61 18337955700561579698
14919807 6 17822557323851310805
15152005 1 18268430136064195630
15475509 35 18130783512222158144
16728300 4 18201719531543351453
17492 89 18338797802515609096
20165401 70 18342454898026696639
20771845 140 16487263196550857631
20843269 155 17974564694706485122
23523788 1 18124001643598576384
23524908 199 18337941377863136069
2835820 82 18410294726927063243
3014965 18 18338795736525589589
5047190 2 18129086995666007455
57634706 306 10519715458199055585
6441014 3 18051130285991318770
7970288 3 18338796690055314702
9980921 52 17987212561027364311

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
24.85
6.97
0.68
38.8
3.6
0
36.87
-1.1
-14.45
0.05
0
-0.01
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.146

> <PUBCHEM_SHAPE_VOLUME>
253

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$