44390556
  -OEChem-10261507563D

 41 42  0     1  0  0  0  0  0999 V2000
    1.6729    0.6531   -0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -1.1355   -1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -1.8319    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    1.0163    1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -2.7066    0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    3.3977   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.9738    0.8023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8721    0.4006    0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3163   -1.5698    0.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6403    1.2956    0.1045 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1820   -0.5590   -0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9908    2.6309   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -0.7534   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    0.5171   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -1.6346   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    0.0253   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    0.9064   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.2452   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    0.4409   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596    0.1076    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585    1.0184    2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -0.9178    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841    0.2841   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -1.9256   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    1.5038    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -0.3654    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    2.4811   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    3.1921    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -1.9159   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    1.1367    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935   -2.4131    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    4.2404   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.2498   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -2.6257   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    1.9002    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -1.9420   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063   -0.0505   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583    1.5153   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -0.9439    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4189    0.7094    3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0320    2.0796    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44390556

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.08
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 -0.29
21 -0.3
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
02A5589C00000002

> <PUBCHEM_MMFF94_ENERGY>
61.1603

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.033

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18410294717798486648
10688039 33 17967530138600783637
11045977 3 17822296782017419563
11545043 162 16877939413269405917
11724838 91 18271520996392755511
12236239 1 18131066060850423766
12251169 10 18411131411967133055
12596602 18 18342462530637061363
12616971 3 18413107264811795031
12633257 1 18041547139678641434
12644460 14 18335144206300016433
13583140 156 17968650515801447959
13675066 3 17749107773434841727
14251764 75 18050016785085711109
14341114 176 18409449163355278946
14341114 328 18343017804966783843
15081414 286 18410288108540527356
15238133 3 17489310758970797001
15348495 7 18041008358223704129
15475509 8 18270977790910558932
18785283 64 17895762922995909388
19050596 39 18411415133306606919
19377110 9 18200597007839395323
20715895 44 18054224329028983873
21267235 1 18338518534893463382
2255824 54 18334851753829950582
23503953 91 18272649043704183119
23557571 272 14548727448464503791
23559900 14 17774737397377288454
25147074 1 18201433740467049095
312425 54 17676501523411217297
3472631 163 16343696660129288625
34797466 226 14117511065741593921
3680242 22 18342746195503624129
38570 142 18120681229440393388
474 4 18335413625345517308
5104073 3 18341604953741771219
633830 44 18269276931530184932
8272917 22 18410012143737591742
9981440 41 17472122355908852168

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
12.17
2.53
1.26
10.75
0.94
-0.4
2.66
-6.16
-2.95
0.31
1.21
0.07
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.32

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
