24687460
  -OEChem-05052416273D

 50 52  0     1  0  0  0  0  0999 V2000
    2.8442   -0.7738    1.5923 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.2620    2.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -1.5786    1.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -2.9041   -0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    0.5639    0.5940 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2055   -0.6669   -0.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    1.1698    0.3472 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -1.7233    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.3422   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    1.3972    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -1.4736    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -2.7323   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -2.2329   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    1.0210   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    2.5756    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -3.4915   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -3.2417   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962    1.6628   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -1.9745   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    1.8231   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    3.3777    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    3.0014   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -0.1331    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083    2.1498   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -0.9892   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346    1.6342    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8596   -0.4747   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543    0.8610    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    3.0726    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -0.2613    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -0.2006   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.7109    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -2.9387   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    0.1240   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    2.8770    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -4.2750   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -3.8413   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    2.2502    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    1.5323   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    4.2951    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    3.6258   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    0.0358    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    1.6021   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750    3.1134   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -2.0308   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131   -1.1122   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561    1.2738    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051    3.6107   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    3.5518    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    3.1689    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 42  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  2  0  0  0  0
 18 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24687460

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 1.45
10 0.2
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.29
19 0.54
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 0.43
24 -0.3
25 -0.15
26 0.17
27 -0.15
28 -0.15
29 0.14
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.69
6 -0.55
7 -0.62
8 -0.01
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
6 10 14 15 20 21 22 rings
6 7 23 25 26 27 28 rings
6 8 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0178B36400000001

> <PUBCHEM_MMFF94_ENERGY>
85.6556

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18342452634547055753
10483366 6 18268448884048986854
10674148 151 18411145758207701036
11273773 38 18409173224708185181
11513181 2 17988081067870279543
12422481 6 18193254335448795426
12633257 1 18114450189608034115
12978246 48 18412543215568441529
13944108 23 18336832991799828349
13965767 371 18125690505494889770
14114211 80 18340220672970630182
14790565 3 18337399343535945236
14840074 17 18040441017954181660
15297060 5 18202294606072976200
15420108 30 18199167655144003786
1601671 61 18410853274274722722
19319366 153 17749665285901579120
20739085 24 18260546693104538404
21421861 104 18115026286519431008
22149856 69 18060430132150255835
350125 39 18266182923279953959
38570 142 17968388930723449910
4144715 1 18260839172347202563
474 4 18410852145047022771
513532 50 17846501387540564782
5265222 85 18121798372056645108
6328613 192 18191876823631847172
7064713 232 18270949168615229121

> <PUBCHEM_SHAPE_MULTIPOLES>
568.1
11.69
4.56
1.49
13.32
0.52
0.49
-6.21
0.03
-0.92
-1.09
-1.92
-0.01
-1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1204.243

> <PUBCHEM_SHAPE_VOLUME>
317.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$