60572618
  -OEChem-05062415293D

 48 50  0     0  0  0  0  0  0999 V2000
    4.9476    0.3463   -1.7501 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114    0.7341   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    3.5582    1.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.2704   -1.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -1.7477    1.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -2.8910   -0.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    1.6822    0.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -2.3013    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -1.6346   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    2.8891    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    2.1229   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -2.3332    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181    2.0971    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119   -1.9405    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    0.8100   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -2.6564   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -1.5617    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -3.0246   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -1.9366    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -2.6551    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    2.4589    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    1.9004    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    2.2561    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    1.0198   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    1.7315   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    0.4952   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.8511   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -1.7796    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -3.3328    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -2.1751   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -1.6504   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    3.8187   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    3.1756    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    1.9649   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    2.7379   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    2.7111    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    1.1956    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -0.1176   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -1.2566    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.7691    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -1.0016    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -3.5815   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -1.6606    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924   -2.9301   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    2.9365    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    0.7402   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    2.0067    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -0.1853   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60572618

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
64
73
35
50
42
30
1
75
86
67
9
58
99
53
87
40
88
31
46
63
51
71
3
90
29
8
94
102
16
23
47
61
11
5
77
68
70
43
19
45
32
36
17
76
22
28
81
49
93
10
82
25
72
34
37
62
7
101
56
39
104
57
60
4
105
20
24
55
65
98
27
12
33
92
41
96
100
79
97
44
74
59
95
80
18
66
14
78
85
106
84
52
83
69
13
48
21
15
26
54
103
6
38
91
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
11 0.06
12 0.01
13 0.3
14 -0.15
15 0.57
16 0.23
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.54
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.19
3 -0.57
38 0.37
39 0.27
4 -0.73
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 0.03
6 -0.57
7 -0.73
8 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 donor
3 5 6 12 cation
5 5 6 12 14 16 rings
6 14 16 17 18 19 20 rings
6 22 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
039C43CA00000002

> <PUBCHEM_MMFF94_ENERGY>
38.0336

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18122343471571491402
11578080 2 16082807757888923194
12035759 4 18413112744741840674
12156800 1 13893702432158391757
12422481 6 17753013242989504136
12788726 201 17917715639508146625
13122387 1 17906445529058021093
1361 2 16176500141564045237
14114211 68 18043556995415863615
14117953 113 16823606770798396573
14251757 17 18199188579913160736
14931854 50 18411419484087379549
15210252 30 16965177719459968613
15297060 5 17843396293631479922
16752209 62 18263370355435043136
17492 54 17466540827043423590
18336668 15 18043233666130338226
20691752 17 16732974311000094063
20764821 26 17905600360993383317
20905425 154 18337388339655308607
22907989 373 17827385437251941796
238 59 18262809462343974824
3052486 1 18262517117205990400
35225 105 17830980848853992045
3524813 1 18119245318587922599
463206 1 18338235938429291160
469060 322 17678760044431917369
513532 50 17486186101701891287
58250162 1 18342443846669161880
5895379 119 18128533769449451938
59755656 215 18263077881052804095
6287921 2 17478897086601645738
7226269 152 18048310348008836872

> <PUBCHEM_SHAPE_MULTIPOLES>
516.71
7.71
4.76
1.54
2.28
0.41
0.03
-2.24
-3.21
0.07
1.09
-0.68
-0.02
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.173

> <PUBCHEM_SHAPE_VOLUME>
287.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$