60698
  -OEChem-05072400593D

 52 55  0     0  0  0  0  0  0999 V2000
   -4.9058   -0.4176   -0.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -2.3522    0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.3862   -0.5467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    0.1643   -0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    2.4664   -0.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    3.0274    1.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -0.2523   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    0.5137   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.0668    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    0.1534   -1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.4093    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.0848   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.4478    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    1.5564    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785   -0.7505   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    0.1628    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -2.1486   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    1.7705    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -1.0831    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    1.1517   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -3.2849   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    3.7233   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824   -1.3466    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4132    0.8882   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282   -0.3609    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    3.9989    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -4.3210    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -3.7021    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -1.3058   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    0.2735   -2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    1.5972   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -0.6896    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    0.9662    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -0.8943   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.7699   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -0.1985    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -1.4845    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.6679   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -0.9738   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.1139    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.5079    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    1.0110    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -1.8586    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614    2.1268   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -3.3874   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    4.5042   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.3194    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    1.6555   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871   -0.5660   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    5.0091    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -5.3856    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -4.0608    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  2  0  0  0  0
  5 22  1  0  0  0  0
  6 18  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 27  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60698

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.27
11 0.27
12 0.27
13 0.14
14 0.43
15 0.71
16 -0.14
17 0.05
18 0.16
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 -0.15
25 -0.15
26 0.16
27 -0.15
28 -0.01
3 -0.81
4 -0.48
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
6 -0.62
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 6 acceptor
5 2 17 21 27 28 rings
6 16 19 20 23 24 25 rings
6 3 7 8 9 10 11 rings
6 5 6 14 18 22 26 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>
1

> <PUBCHEM_CONFORMER_ID>
0000ED1A00000001

> <PUBCHEM_MMFF94_ENERGY>
88.5022

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17904764384047930581
10319926 262 18271231777753449984
10411042 1 18123469651416696847
10595046 47 18335138739608306924
10816530 145 18201446847927275305
11049842 53 18048064920138819486
11101153 10 18194123143098839420
11315181 36 18333731347043815636
11545043 162 18202278130821054354
12082328 90 18413670219682721564
12107183 9 17975688395204729618
12788726 201 18118986907585714815
12988421 55 18052261696140930569
13009979 54 18042695068557206103
13583140 156 17917708007134476490
13631057 29 18337386157648606186
14565420 104 17552379682845111049
14844126 61 18336271223367900363
14856354 85 18411984684635240614
15021287 119 16950570965288347972
15183329 4 18114176411855860914
15230672 131 18193558857827502210
15250474 111 18188475905550069994
15799311 1 18262245430728889522
15876981 60 18408608092763632804
16990350 14 17117203893608775344
17780758 139 18335138717310732727
17844677 252 18412267276836425040
17980427 26 17621027665222601141
18927931 339 18342460386620198759
20771845 35 17126466639348981035
21033648 29 17417514866260106512
21130935 74 18409721852153521394
21236236 1 18410572881582291392
21304303 172 18271246131882331663
21796203 349 17542256856701941139
21814621 53 18060127714601280186
22956985 138 17402046094661039943
23081809 10 17894633656804754028
23522609 53 17896623747066141924
23559900 14 18264760137515542497
25147074 1 17895491318165067324
255183 313 18269295503580761105
3418910 222 18119534477879180996
3504750 166 18261946359175968358
3610482 184 18041581182106342284
3633792 109 18115853119658917751
3663271 9 18408881837848340264
4073 2 18410859846197561034
4144715 1 18341620300355972144
497634 4 18259979392755239948
57527293 21 17557712653040515295
57527306 92 15575260018887187927
57634706 229 17843984558233420601
58260988 114 16516268321971363027
5969126 39 18129935793183459223
59755656 520 18335699386488794200
6700243 42 17769975498717462604
7288768 16 17558851493879195105
9981440 41 17632015235005139407

> <PUBCHEM_SHAPE_MULTIPOLES>
544.56
17.34
4.58
1.13
43.17
0.66
0.25
1.47
-2.08
-11.35
-1.33
-0.34
-0.06
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1178.514

> <PUBCHEM_SHAPE_VOLUME>
296.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$