54677843
  -OEChem-05072409433D

 72 75  0     0  0  0  0  0  0999 V2000
   -1.4712    0.8341    2.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -2.4108   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -0.9963    2.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -2.4746   -0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -1.7174   -0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -0.3415    0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -0.2445    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    1.1296    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -0.8839    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820   -0.9713    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -0.0200    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085   -0.2491    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.9638    2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123    1.1131    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642   -2.6273   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.0023    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -2.3710   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -1.7090   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -0.7818    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -3.3678   -3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000   -0.9421   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -0.7228    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    2.1194    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    2.7419   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    0.9587    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    3.9706   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    4.5516   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -1.3934   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    5.7596   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -1.2190   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.0343    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    6.3189   -2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -2.2858   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099    0.2002    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -2.1023   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705   -0.8619    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7360   -0.5646   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8166   -2.0139    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3434   -0.1437    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -0.8477    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    0.6387    3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    1.9610    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197    1.7274    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196    1.6387    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -2.6288   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -3.6403   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -2.4875   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -3.1867   -4.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -4.3944   -3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498   -3.2921   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -0.2002   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -0.7640   -4.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -0.7539   -2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    1.0831    3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -0.1526   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    3.0324   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    2.0138   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    1.8100    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    2.8676    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    4.7331    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    3.6887    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    4.8461   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    3.7810   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    6.5437   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    5.4733   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    5.5680   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    6.6433   -3.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    7.1825   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.2594   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302    1.1612    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -2.9266   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   -0.7210    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 54  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4 28  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 55  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 25  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  2  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 36  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  2  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677843

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
83
35
45
27
137
148
43
85
84
94
58
128
140
144
93
62
57
97
20
41
111
11
80
112
61
89
70
133
82
38
145
91
50
26
147
31
63
120
142
77
92
48
24
79
149
126
87
40
135
46
7
73
33
123
127
114
42
132
146
95
134
28
99
32
107
122
90
72
113
121
118
102
16
51
136
76
13
119
130
37
105
103
25
98
141
78
39
74
44
66
29
143
117
124
55
138
59
96
23
2
60
139
115
22
81
101
100
65
53
108
9
64
18
36
104
125
10
71
17
109
106
52
34
12
131
21
3
19
6
14
116
30
110
67
129
5
54
15
4
49
47
88
86
75
8
69
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.14
11 -0.14
13 0.14
15 0.3
16 0.08
18 0.62
19 0.03
2 -0.57
22 0.62
23 0.06
25 0.45
28 0.54
3 -0.57
30 0.09
31 0.18
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.57
5 -0.47
54 0.45
55 0.37
6 -0.43
69 0.15
7 -0.12
70 0.15
71 0.15
72 0.15
8 -0.63
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 donor
1 2 acceptor
1 3 acceptor
1 32 hydrophobe
1 4 acceptor
1 6 donor
3 17 20 21 hydrophobe
5 23 24 26 27 29 hydrophobe
6 30 31 33 34 35 36 rings
6 5 9 11 16 18 19 rings
6 7 8 25 28 30 31 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
95

> <PUBCHEM_CONFORMER_ID>
0342515300000001

> <PUBCHEM_MMFF94_ENERGY>
78.7608

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.945

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17916291917383063279
10815517 723 18341618074887965561
10940486 97 18059294369784749727
11445158 3 18193567877057851111
11578080 2 16009859525779665995
11796584 16 17060345136658718534
12166972 35 18127678546834589775
12236239 1 18202006520952193162
12633046 712 17969514890142961270
12741549 16 17240493511141400701
13590594 115 18333456430150441265
13692114 37 17543045910702527064
14028597 1 17240479166246096728
14068700 675 17846213406015486978
14289585 56 18337666417428549685
15021287 119 18411143562793480339
15276724 80 18120098286276415592
15320294 125 17775570857857592423
15419008 47 17385724716557175957
15849732 13 18271534117349020411
16993438 75 18118399536242877468
20511986 3 17917424302954136834
23559900 14 17131544015930228338
24771293 8 18129653240813619920
249057 3 18273501169568705971
25019877 29 17489038046460833357
3103668 31 18042125354052308797
3534868 343 17334768073026577838
4073 2 18339087094238158930
5080951 261 18195234517399601568
5081480 168 17241044417689915732
508180 173 17971160778120461141
513202 73 18189907405121746202
563151 97 17694222570616551448
6086070 43 17678995309491896155
6677587 24 16247091584322499661

> <PUBCHEM_SHAPE_MULTIPOLES>
697.46
14.87
5.97
2.66
14.94
14.33
-1.69
-10.67
2.35
-2.41
-7.08
-5.49
-0.22
-1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1480.562

> <PUBCHEM_SHAPE_VOLUME>
386.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$