1336171
  -OEChem-05062409323D

 50 52  0     0  0  0  0  0  0999 V2000
    2.5849    2.0675   -0.3298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    2.3747   -2.2806 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -2.1802   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -2.6140    1.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009    0.6751    2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -0.6621    0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    0.5321   -0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    0.9709   -0.9335 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -0.0409    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922   -0.7838    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.4252    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    0.0254    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    2.1980   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.3854   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -0.4545    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.5506   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -1.8204    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    1.2610   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -3.5254   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -3.7268   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    0.0689   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    0.0559   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    0.3591    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -0.2665   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    0.3401    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040   -0.2856   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6835    0.0177   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    2.0524    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -0.0741   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4442   -0.5513    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -0.9982    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -1.7435   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    1.4573    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913    1.9163    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512    3.1542    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    2.4193   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -0.2887    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -3.7017    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -4.2210   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.5094   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243   -3.0303   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -3.5274   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -4.7487   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.5106   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6854    0.5741    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806   -0.5380   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7669    0.0023   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    2.4466    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    2.6361    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.1393    3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  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 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1336171

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.18
12 -0.18
13 0.18
14 -0.14
15 -0.09
16 0.1
17 0.81
18 0.5
19 0.28
2 -0.38
21 0.54
22 0.09
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
3 -0.43
37 0.37
4 -0.57
40 0.37
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.36
6 -0.57
7 -0.49
8 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 12 14 15 16 rings
6 22 23 24 25 26 27 rings
6 9 10 11 12 13 14 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>
11

> <PUBCHEM_CONFORMER_ID>
0014636B00000001

> <PUBCHEM_MMFF94_ENERGY>
87.8998

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17530959233503953960
10165383 225 18411980291311126696
11421498 54 17775288205769224666
11488393 25 18121495761487932194
12236239 1 17989204854299835749
12516196 113 18113616802670051837
12596602 18 17989205953975091425
12838862 33 18264185033300578236
13402501 40 17894628158181303628
13631057 29 18058441179586268919
140371 6 17822020799977339693
14341114 328 17989208131222700145
14386348 63 17385727989179602993
14790565 3 18410296934656219900
14840074 17 18333730234251589062
17138139 8 17700103755671848791
20511986 3 18202273693977763137
21033650 10 17058121915061646520
21521721 280 18337109064245282880
21623969 137 18186805781113485691
22224240 67 18411131472407729392
23557571 272 16660637406363746885
23559900 14 18187921854410130693
23569917 315 18412830213214874790
25222932 49 17168145684588264643
3178227 256 18260831514314524600
335352 9 18410573999223510398
3633792 109 18339916040179359325
4340502 62 18342739637104120902
5104073 3 17969493815065546352
5486654 2 18411702127648738812
5758199 1 18342738546367277856
59755656 215 17894625933894516542
59755656 520 18201995564358473094
9849439 229 16195678000276145593

> <PUBCHEM_SHAPE_MULTIPOLES>
550.49
16.3
3.12
1.58
3.05
3.06
0.2
-4.79
2.97
-2.35
-0.58
2.42
-0.9
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1144.686

> <PUBCHEM_SHAPE_VOLUME>
314.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$