54714058
  -OEChem-04262413493D

 54 56  0     0  0  0  0  0  0999 V2000
    1.3547   -3.1572    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    0.5800   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -2.1826   -1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    0.6117   -1.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -2.1788    0.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    1.9235   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    3.0254   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    3.1063    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -0.0432   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.3014    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    0.0408   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -1.3061   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    4.2363    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -1.9268    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    0.5416   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.9444    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -1.9348   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    4.2987    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -0.1089    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -1.3523    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -2.7870    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571   -1.8849    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -0.5811    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.5305    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -0.4877   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    1.7358    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    0.7174   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    1.8292   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.9048   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    2.1442   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    2.8871    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    3.9817   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    3.2662   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    2.1660    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    4.0882    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    5.1963    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    1.5019   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -2.9198    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    4.5004    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    3.3571    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355    5.1000    2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963    0.3560    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -3.7097    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -3.0652   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903   -1.8637    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.9389    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -1.6724    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -2.4177    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -3.5090    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    0.4726    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -1.3475   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.6005    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0579    0.7901   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    2.7673   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 49  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54714058

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.53
10 0.03
11 0.62
12 0.03
14 0.05
15 -0.15
16 -0.15
17 0.62
19 -0.15
2 -0.57
20 -0.15
21 0.3
22 0.14
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.57
37 0.15
38 0.15
4 -0.48
42 0.15
45 0.15
46 0.37
49 0.45
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 0.3
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 23 24 25 26 27 28 rings
6 4 9 10 11 12 14 rings
6 9 10 15 16 19 20 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>
7

> <PUBCHEM_CONFORMER_ID>
0342DECA00000001

> <PUBCHEM_MMFF94_ENERGY>
65.4496

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18122046616607200098
10675989 125 17037529974204118973
1100329 8 18411416245803519124
11456790 92 18334581201356254217
11513181 2 17700133192670339582
12633257 1 18337967718196071873
12788726 201 18341908368060301692
13140716 1 18410285930970736180
13583140 156 18336269067136191755
14466204 15 18408601470160893098
14790565 3 17898023566764306084
14955137 171 18411706487014228894
15238133 3 18187091607071668942
15475509 84 18408610253153027952
1601671 61 18334580135787619758
17974551 9 18042132105660951675
17980427 23 18201441337936978689
18336668 15 18333168375436508580
20715895 44 18044936767183194325
20739085 24 17604152639889801022
21033648 29 17774428417430377835
22889206 1 18265032795826261144
23559900 14 18187642565961949573
345986 75 18043230367727330762
3680242 22 18338251366457941609
392239 28 18270115704336550888
653340 110 17981885237985446040
9896288 288 17840020742228107992

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
10.31
4.7
1.49
2.9
4.44
0.08
-2.08
-1.25
-0.35
-2.09
0.2
0.53
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1164.959

> <PUBCHEM_SHAPE_VOLUME>
303.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$