60059966
  -OEChem-04232417313D

 57 60  0     0  0  0  0  0  0999 V2000
   -4.1762   -0.3178   -0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    0.7756    1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -2.9873    0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685   -1.8127   -1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    0.2311   -0.1707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.6846   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    0.2547   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -0.7313   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -0.9958   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -1.3073   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -1.8631   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    1.0072    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -0.9176   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.1235    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -0.1696   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.8310    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.4908    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -2.1946   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200   -1.2848   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    2.9647   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    3.2835    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1590   -0.9519    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    4.2312   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    4.5501    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    5.0240   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150   -3.3893    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4979   -0.1232    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1577   -1.4712   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8357    0.1860    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4954   -1.1620   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -4.2561    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8344   -0.3334    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -0.0658   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -1.5143   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -2.0907   -2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -1.3434    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -2.8056    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    1.7357    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -1.6598   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    1.4149    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -1.3377    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386   -2.2773   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    2.3757   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    2.9397    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    4.6006   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    5.1676    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    6.0101   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749   -3.9562   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6563   -2.5009    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285    0.2893    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062   -2.1163   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0996    0.8317    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2732   -1.5659   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -3.7086    2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006   -5.1399    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900   -4.5820    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8760   -0.0924    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  2  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 31  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 32  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60059966

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
94
16
144
30
85
86
123
99
154
170
93
87
161
143
56
130
110
108
159
140
146
88
114
163
158
132
153
138
162
50
24
104
145
84
166
67
116
119
26
122
14
111
53
127
77
102
107
151
95
131
91
160
142
171
121
17
117
45
73
92
113
167
23
55
78
126
42
100
58
70
133
31
49
120
129
82
40
147
8
137
27
69
134
51
164
60
96
101
103
39
22
79
139
47
83
2
149
148
112
80
150
98
169
128
54
76
89
37
18
141
44
136
135
109
36
20
168
59
118
34
74
52
7
48
152
165
66
105
5
25
6
62
15
97
81
64
35
12
124
75
155
63
29
57
125
157
71
61
32
90
10
11
28
21
19
38
115
9
65
46
43
41
33
68
13
156
106
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.36
10 -0.15
11 0.06
12 -0.18
13 -0.11
14 0.57
15 0.08
16 -0.15
17 0.09
18 0.66
19 0.42
2 -0.57
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 -0.15
28 -0.15
29 -0.15
3 -0.43
30 -0.15
32 -0.15
35 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.33
50 0.15
51 0.15
52 0.15
53 0.15
57 0.15
6 -0.18
7 -0.24
8 -0.2
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 cation
5 5 6 7 8 10 rings
6 17 20 21 23 24 25 rings
6 22 27 28 29 30 32 rings
6 5 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
0394713E00000001

> <PUBCHEM_MMFF94_ENERGY>
83.2785

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18198062688934551767
10411042 1 18338233748686449430
10554248 39 18131063853917846421
10721379 63 18270976751233268964
11297750 10 18187075118724245188
11411753 29 18040991826762921205
11445158 3 18341604923982351798
12107698 1 18341055142535860913
12977781 61 17752220623280066514
13383668 362 18058433473686920258
13540713 5 17773018968177866975
13673619 4 18041279872322247575
14400156 188 18259982639498393354
14849402 71 18411704317823518844
15131766 46 17982445199253812277
1577012 14 17846225510172174177
15840311 113 17561082544953578352
16993427 108 18116987794026528498
20721686 146 13038892336062553658
21049683 271 18335144194169619036
21130935 74 18336549443187032075
21344244 78 17632296748684048296
21639891 77 18117828903141310644
22311459 1 18341054038566664695
23559900 14 17749680687380301103
25147074 1 17631159956745547879
3178227 256 18342178847393337471
32027 91 18261119586124060915
3411729 13 18199190761904474165
3552219 110 17988360374547959994
3886686 26 16609408690954150426
4073 2 18194123147852411323
4409770 3 17687452474271759844
4516262 110 18194958775993734821
5385378 56 18269552913555654640
6058803 2 17842821498364270742
6086070 43 18189324685471173993
70251023 43 18335702715099238785
9962374 69 18343012311957287983

> <PUBCHEM_SHAPE_MULTIPOLES>
630.09
22.19
5.52
1.53
42.57
5.5
-0.21
-20.78
-8.22
-18.52
-1.09
-0.7
-0.21
-2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1366.014

> <PUBCHEM_SHAPE_VOLUME>
344.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$