54664472
  -OEChem-05052416503D

 70 74  0     1  0  0  0  0  0999 V2000
   -0.7486    4.4019   -1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    0.3514   -1.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033    1.3442   -0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -3.6657   -0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    1.0625    1.1498 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6682    1.3216    0.4966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.7075   -0.7079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    2.8023    0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5629    1.5754    1.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1272    2.6291   -0.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3410    2.0288    0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3174    2.7239    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.6540    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    3.9383   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    0.7766    2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    1.2681   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -0.6467    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.7397    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932   -0.7287    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -0.2675    3.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -1.3424    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686   -1.4366   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    1.1217   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017   -1.4851   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020   -2.0277    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4372   -2.5337   -2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2492   -2.7569    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6523   -2.5032   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588   -0.0092   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -1.3281   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    0.2587    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -2.3791   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -0.7923    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   -2.1112    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487   -4.6918   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    3.7355    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    1.8926    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    1.9267   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    2.8154    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    3.3090    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    3.0345   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    3.7878   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    4.7057   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    0.3910    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    1.6863    2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -1.2299    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    0.0396    3.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -1.2241    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.4547    4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -2.3979    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    2.4636   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    5.2341   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.9126   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.7854   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7497   -0.5051   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632   -1.6987   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7992   -1.9900    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7448   -2.3559   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -3.5320   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0752   -2.4592    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0865   -3.8300    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3852   -3.2537   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437   -1.5250   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -1.5453   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877    1.2821    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160   -0.5826    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   -2.8788    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314   -4.6339   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -4.6911    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -5.6504   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 52  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 29  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664472

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
11 0.33
12 0.3
13 -0.03
14 0.28
15 0.27
16 0.57
17 -0.15
18 0.62
19 0.01
2 -0.57
21 -0.15
22 -0.14
23 0.44
24 0.14
25 -0.29
27 0.14
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 -0.15
35 0.28
4 -0.36
46 0.15
5 -0.81
50 0.15
51 0.37
52 0.4
57 0.15
6 -0.47
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.73
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
5 5 8 9 10 11 rings
5 6 8 9 12 13 rings
6 22 24 25 26 27 28 rings
6 29 30 31 32 33 34 rings
6 6 13 17 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03421D1800000001

> <PUBCHEM_MMFF94_ENERGY>
89.9961

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11959743685038650851
10622 236 18411420583472535998
10693767 8 18335698407383911451
11331351 85 18340214007509538841
11410812 94 16515671214306417420
11497681 19 18342746179067514766
11578080 2 11530764752290737480
11607047 403 18125993009222831664
11720765 8 18264208195927967061
1361 4 18341614768390745646
13782708 43 17989203750382276177
13885169 86 8935000369211959311
14068700 675 18201443614048638825
14347332 77 18413393128891907593
14747281 78 7853307504897284984
15183329 4 17167574999124013578
15361156 5 17825696386419479020
15475509 35 17846212285197802010
18393751 57 10231769885739435317
19309040 13 10809636930473230786
19315092 285 17988931080600524368
19958102 18 17749108906578519155
20775438 99 17763166339302968179
21458453 9 11959726096947270383
23536364 44 17895186697525370949
23559900 14 18412538808268039817
23569914 152 18194095466761289509
23569943 247 18343305877620754531
255183 313 17905064563781990465
2838139 119 13045944650465164124
3504750 166 18125446306492062640
38570 142 12324230677170613989
392239 28 15697990813292555348
3986486 107 10809629161320829034
4112364 45 11743834815675368739
4173938 188 18202558502624341626
4258327 124 10881399855547979563
439807 62 18412266168639943319
45266715 3 17749666407094096776
50009960 94 18116984500161314418
5718773 13 18413107281606912487
70251023 43 18338240495859266161
7970288 3 18341050830183402599

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
19.63
4.94
1.99
3.1
0.4
0.77
27.32
-5.76
-2.21
-2.07
0.24
-0.25
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.144

> <PUBCHEM_SHAPE_VOLUME>
376.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$