5283042
  -OEChem-09032119563D

 54 54  0     1  0  0  0  0  0999 V2000
   -4.5473   -1.3888    1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -2.9179    0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    3.2596   -2.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    2.5495   -1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -2.0308   -0.8613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4364   -1.0814    0.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4078   -2.4727   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    0.2928   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -3.1956   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.8056    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -1.3254   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -3.0983   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -1.7477   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    1.2728    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -0.6294   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -1.1175    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    2.1176    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    0.0213    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    2.2157    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   -0.4741    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    3.6088    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943    0.6487    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    4.0905   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    3.2079   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -1.5699   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -0.9992    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -2.9306    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -3.2588   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    0.7342   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989    0.1825   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -4.0494   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -0.5567    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -0.8693   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -3.8003   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    1.2836    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -0.1905   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.1362    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267   -1.5556    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598   -1.9162   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761    0.4663   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    0.8104    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.7659    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    1.9850    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    1.4646    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667   -1.2744   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769   -0.8978    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    3.5920    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    4.3370    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    0.2727    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462    1.4535    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    1.0711   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    5.0949   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    4.1601   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    2.7004   -3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3 24  1  0  0  0  0
  3 54  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283042

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
51
88
61
3
79
96
10
89
30
85
32
81
24
64
11
52
90
15
43
67
78
76
62
87
55
39
86
69
101
92
95
57
63
14
13
54
22
65
42
97
27
47
50
83
16
6
20
7
70
9
68
71
94
73
29
38
1
44
84
28
41
23
18
60
98
49
34
31
2
17
75
25
80
8
91
53
66
46
59
74
48
21
12
37
19
99
40
58
100
35
4
77
33
72
82
56
26
93
45
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.49
11 0.06
12 -0.14
13 0.45
14 -0.29
15 0.06
17 -0.29
19 0.14
2 -0.57
23 0.06
24 0.66
3 -0.65
31 0.15
34 0.15
35 0.15
4 -0.57
42 0.15
5 0.14
54 0.5
6 0.06
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 15 16 18 20 hydrophobe
4 17 19 21 23 hydrophobe
5 5 6 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
36

> <PUBCHEM_CONFORMER_ID>
00509CE200000005

> <PUBCHEM_MMFF94_ENERGY>
19.4712

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18341047420759630248
10087517 78 18341328977029684354
10670039 82 18413666908052049954
10816530 145 18261390113144574986
11595378 159 18262504923814917234
13773456 30 17686044012387070644
17627616 140 17975986684873525836
18336668 15 18334576896912552933
20765182 5 18411421709123070084
20771845 171 17321547529015517799
22956985 138 17251469072148725571
238 59 16678923127043350989
25019877 29 16845020125054397767
469060 322 18187088343202511120
474144 1 18044117840645503349

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
12.38
5.52
1.34
34.2
3.98
-0.31
-4.56
3.92
-5.66
-1.02
-0.99
1.32
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.849

> <PUBCHEM_SHAPE_VOLUME>
279.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$