54677709
  -OEChem-05072408423D

 50 52  0     1  0  0  0  0  0999 V2000
    1.1768    3.5596   -1.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    1.8059   -3.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    1.4863    2.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    2.9372    0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    0.2336   -1.5451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -0.3795    0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660   -0.9529    0.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.1895   -0.2611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0328   -0.8563   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    1.5683   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.8806   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -1.1925   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    1.4449   -2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.2844   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -0.0136   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -0.8877   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -1.8754    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    2.0895    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -1.8893   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -2.8772    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -2.8841   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547   -0.4778    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5198   -0.6734   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -3.9569   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    1.8959    3.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210   -0.8327    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    1.1349    4.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    0.0876    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -1.7327   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -0.5886   -2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.5347   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -2.0403   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156    0.8436   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    0.3119   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -0.1297   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.8823    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -1.8862   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -3.6479    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    3.7743   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -0.2938    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -0.6693   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -4.8048   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645   -3.5906   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -4.3094    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    1.6809    3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.9720    3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -1.0079    2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    1.4231    5.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    0.0559    4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    1.3260    4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 39  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  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
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677709

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 -0.12
11 -0.14
13 0.62
14 0.09
15 0.26
16 -0.15
17 -0.15
18 0.71
19 -0.15
2 -0.57
20 -0.15
21 -0.14
22 -0.3
23 0.04
24 0.14
25 0.28
26 0.08
3 -0.43
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.57
40 0.15
41 0.15
47 0.15
5 -0.66
6 0.05
7 -0.57
8 0.58
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 4 acceptor
3 6 7 23 cation
5 5 8 10 13 14 rings
5 6 7 22 23 26 rings
6 11 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
034250CD00000002

> <PUBCHEM_MMFF94_ENERGY>
44.071

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14832206593732532590
11578080 2 18266443335463141252
12633257 1 17561366162897306583
13135754 10 17053321232994746118
13383661 66 14927371709113312041
133893 2 17555406839802121678
13533116 47 18335995250597885755
13965767 371 17846502564936843557
14251764 30 18263934241207012983
14739800 52 16557323046411866603
14950920 106 18195560102260129139
14955137 171 17703802387589920582
15475509 84 17845375453168664209
15664445 248 14996292452216973447
17974551 9 18202002148838989891
17980427 23 15553866833091551595
17980427 26 17129273615198739432
1813 80 18269570341999997766
20600515 1 17484538732335507760
20642791 268 16772929485701227330
21033648 29 18337940247901783557
23419403 2 18126541480133881880
23559900 14 17894920646324605847
25222932 49 17414713478342304143
3380486 145 17554566718582434926
3552219 110 18127711361254889330
394222 165 16486123075480017355
404807 78 11893059482052315009
469060 322 17827654560530313506
513532 50 17676487297851713659
59444896 2 17695395505079108132
6823239 73 17530688718930036779

> <PUBCHEM_SHAPE_MULTIPOLES>
517.23
9.25
3.91
3.3
17.34
0.44
-1.72
-8.5
-4.69
-6.57
-0.75
-0.48
3.14
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1102.424

> <PUBCHEM_SHAPE_VOLUME>
288

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$