44236015
  -OEChem-04242411113D

 46 48  0     0  0  0  0  0  0999 V2000
    0.1726   -3.9795   -1.3902 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -0.3864    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.5279   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    1.1700    0.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -0.7675   -0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -2.7762    1.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -1.5003    1.4057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    3.9577   -1.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.2778    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -1.1134   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -1.9850   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806   -0.0869    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.0200    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    3.1997    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    3.0342   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -1.8850    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -2.1719   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.0433   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -3.1369   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.6721    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -2.8716    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -1.6587    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    0.5413   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    1.8380   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    2.1500    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    2.7676   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    3.3647    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    4.2259   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.8764    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    1.3737    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -0.2238    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    3.6330    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    2.6506    2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    4.0209    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    3.4411   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    2.3748   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    3.8654   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -2.2600   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -3.9606   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -3.7736    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    1.4836    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    2.5848   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858   -0.5647    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392   -2.2520    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    3.6322    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    5.1864   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 23  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44236015

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
122
23
115
67
4
76
81
116
95
19
85
38
65
101
87
99
24
66
68
91
104
50
73
34
103
110
64
90
84
114
16
8
117
119
89
60
106
35
46
107
111
55
74
45
72
79
18
118
71
42
20
83
3
108
98
13
37
10
109
121
30
33
93
102
31
21
59
92
100
62
61
7
75
105
70
9
25
43
51
86
77
5
112
69
12
120
27
2
113
94
47
41
28
97
6
58
49
53
39
78
63
48
15
54
17
26
11
44
80
57
14
36
29
88
22
40
56
82
52
32
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.19
10 0.09
12 0.54
13 -0.15
16 0.31
17 -0.15
18 0.19
19 -0.15
2 -0.57
20 0.4
21 0.16
22 0.41
23 0.4
24 0.09
25 -0.15
26 0.16
27 -0.15
28 0.16
3 -0.57
30 0.37
31 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.4
44 0.4
45 0.15
46 0.15
5 -0.62
6 -0.62
7 -0.9
8 -0.62
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 8 acceptor
3 6 7 22 cation
3 9 14 15 hydrophobe
6 10 11 13 17 18 19 rings
6 5 6 16 20 21 22 rings
6 8 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
02A2FCEF00000001

> <PUBCHEM_MMFF94_ENERGY>
90.8204

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18191316068823192292
12100795 323 18197770210166797208
13122387 1 17907858401531881416
13402501 40 18411979191082152312
13561361 72 18336258059072007648
1361 2 18199451329338817991
14114211 80 17840051832984517744
14466204 15 18122054313663621290
14725015 67 18335130956352152523
14930077 153 17611766883031756380
14950920 106 17533753144020630490
15403338 16 17316446743141991170
15961568 22 18191594257463540692
17974551 9 17460304465483237866
19311894 1 16973932013833928463
19611394 137 17320997763968085210
20398071 114 18192707852157711532
20600515 1 17459478934198759459
20764821 26 17546150261687966556
21049683 118 17025718045525154593
21860390 5 17767957641682962742
22113638 7 17690278630838735204
23536364 44 17842024116848475060
23559900 14 18197491818907643354
238 59 18056176004378623828
24771293 8 18268160915108280067
25019877 29 16769031910180697470
3187 122 18113898316396302945
474144 1 14013885796479588232
50150288 127 16700922404309873977
508706 21 18263645056873918268
6004065 56 18195799898789458271
6608658 132 17762051447697589964
7399639 24 18412832386599675251
9709674 26 18267866081791261287
9981440 41 17971468499431171451

> <PUBCHEM_SHAPE_MULTIPOLES>
532.31
9.03
6.24
1.34
4.31
2.9
0.07
3.84
1.37
0.1
-1.39
-0.09
-0.01
3.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1160.238

> <PUBCHEM_SHAPE_VOLUME>
290.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$