44410542
  -OEChem-04252400473D

 48 51  0     0  0  0  0  0  0999 V2000
    0.0314   -2.6853    1.9178 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -1.4178    0.4317 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -0.4052    1.9685 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    0.6939    0.8477 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    1.5028    1.0996 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    1.9105   -1.0367 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    2.4298    0.0658 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -3.1999   -2.9748 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.1719   -0.0201 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    0.2369   -1.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091   -1.4305   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9172    0.0667   -0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    0.0924   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -0.9530   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.2587    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.4982   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.2836    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -1.6001   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -2.2613    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -0.6662    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    0.6890   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -2.5779   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -2.9084   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -2.2939    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -1.6825    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -0.9884    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.8598   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -3.2925    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -2.9890    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    0.8965   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -0.1661   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    2.1531   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    2.6853    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    3.2719   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    3.8041    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    4.0973   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -0.7828    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -1.3751   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -3.6778   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    0.7626   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -0.2176    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -4.3113    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -3.7640    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    1.8767   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    1.5187   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    2.4700    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    3.4999   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    4.4468    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 11 25  1  0  0  0  0
 11 31  1  0  0  0  0
 12 31  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 30  2  0  0  0  0
 22 23  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 41  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  2  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
 30 44  1  0  0  0  0
 32 34  1  0  0  0  0
 32 45  1  0  0  0  0
 33 35  2  0  0  0  0
 33 46  1  0  0  0  0
 34 36  2  0  0  0  0
 34 47  1  0  0  0  0
 35 36  1  0  0  0  0
 35 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44410542

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.2
10 -0.68
11 -0.23
12 -0.57
13 0.42
14 -0.14
15 1.02
16 1.02
17 -0.15
18 -0.15
19 0.1
2 -0.34
20 0.03
21 -0.06
22 0.19
23 -0.15
24 0.1
25 0.08
26 -0.15
27 0.03
28 -0.15
29 -0.15
3 -0.34
30 -0.14
31 0.71
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.19
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.4
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 -0.34
6 -0.34
7 -0.34
8 -0.19
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 10 donor
1 12 acceptor
6 11 20 21 25 30 31 rings
6 14 17 18 19 22 23 rings
6 20 24 25 26 28 29 rings
6 27 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A5A6AE00000001

> <PUBCHEM_MMFF94_ENERGY>
102.6469

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17974604521812082204
10256941 240 17608901241685371564
10670039 82 18335997367710418158
11828532 37 18114748260707856267
12107698 1 18269834207616121183
12128747 34 18263359201685421146
12156800 1 10758240272101784199
12166972 35 17095807727912191215
12788726 201 18261684709003502345
12838863 1 18335967718987275195
13122387 1 17760088410739861353
13402501 40 18410853286953987393
1361 2 18200869690743439655
140371 6 18339092570173371405
14081887 123 18335706000885980375
14725015 67 18336532854999786352
14790565 3 17977950086660932681
15961568 22 18411138039096213980
15968369 153 18201154468592581900
17809404 112 13695885726478071284
19311894 1 17260475773355668711
20764821 26 18262818322718918945
23559900 14 18266451200044086953
24771750 20 18046635783378604989
392239 28 18408609153994379777
463206 1 18336269037208564157
469060 322 17897193310814914539
508706 21 18266754505832641214
5252454 2 17323819763412711309
5265222 85 16820533137947735477
550186 7 18411144632346247854
57527585 103 17606715567176840467
59755656 215 18410572864186319910
6004065 56 18270391836906285895
6036956 94 18115880761542011749

> <PUBCHEM_SHAPE_MULTIPOLES>
668.91
11.84
5.47
1.67
0.83
4.41
-0.51
-0.81
-0.75
-2.4
0.43
1.04
-1.07
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1476.872

> <PUBCHEM_SHAPE_VOLUME>
365.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$