54511047
  -OEChem-04262406423D

 56 55  0     1  0  0  0  0  0999 V2000
   -5.6441    0.1746   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9948   -2.4386    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971    2.1285    1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884    2.6186   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    3.4411    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    2.2267    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    3.2988   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    2.3984    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527   -2.0786    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -0.5964    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -3.0665    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811    0.3702   -0.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5644    2.1350    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227   -0.0259   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    1.1975    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193    1.1323   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -1.3736   -0.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2548   -2.8521   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564    1.8122   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -1.6003    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -2.5668    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -1.8834   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -2.3687   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -2.0832    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    4.3136   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    3.6694    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    1.3604    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.9749   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    4.2157   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    3.2191   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    2.5935    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    3.2808    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810   -2.2854    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -2.2760   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -0.3862   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -0.4088    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -4.0896    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -2.9771    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    0.2095    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    2.1308    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.0664    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181   -0.0096   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    0.9591   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    1.4028    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    0.3241    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    1.1433   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -1.4768   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -2.9576   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.5238    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -2.4655    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    0.2434   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -1.9675   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -2.4666   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -3.2776   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -1.9855    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    3.0641    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  1  0  0  0  0
  2 54  1  0  0  0  0
  3 19  1  0  0  0  0
  3 56  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  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 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 19  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  3  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  3  0  0  0
 18 48  1  0  0  0  0
 20 22  2  3  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  3  0  0  0
 23 53  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54511047

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
11 0.14
12 0.34
13 -0.29
14 0.14
16 -0.29
17 0.42
18 -0.29
19 0.66
2 -0.68
20 -0.29
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
4 -0.57
40 0.15
46 0.15
48 0.15
49 0.15
50 0.15
51 0.4
52 0.15
53 0.15
54 0.4
55 0.15
56 0.5
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 19 anion
4 9 10 11 18 hydrophobe
5 5 6 7 8 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033FC5C700000001

> <PUBCHEM_MMFF94_ENERGY>
12.4425

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10838868 158 17608386957446790331
10864689 126 17833274120898209332
1100329 8 18410577249659055074
11101153 10 18267583701320873367
11273773 38 18266740173864761449
14251764 38 18338803428125655699
14415360 78 18116984483033803317
14429114 114 18123751125934185920
144659 178 18262807392080652309
14790565 3 18410295834522119342
15183329 4 18409166640364759272
16067689 134 17981340996751777817
17844677 252 18338243768281616490
20721686 56 18263928907674893275
21279426 13 18410858793339431334
21315763 129 18339080500951513126
2838139 119 18410570652563466967
3014063 31 18340210816553448472
338550 245 18335143154260090300
3680242 22 18335136441384261114
4144715 1 18262529185811527906
5283173 99 18408323297766158643
6437827 68 18411419531089380269

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
15.77
5.1
0.87
2.52
0.99
0.08
1.83
2.32
-0.64
-0.36
0.75
0.25
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.491

> <PUBCHEM_SHAPE_VOLUME>
287.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$