60245653
  -OEChem-04242414243D

 48 49  0     1  0  0  0  0  0999 V2000
   -7.2543   -1.0922   -1.0198 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -1.0513   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    1.4961   -1.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    1.9828    0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    0.2240    0.5688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -1.4679   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    0.9929    1.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4566   -1.8625   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.4523    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    0.4560    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -1.9697    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   -0.3425    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991   -0.5476   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    1.2306   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -0.8205    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    0.7288   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    1.0987    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -1.3223    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    1.0688    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    0.7987    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -0.1277   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    2.7888   -1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516    0.2642   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -2.0736   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    2.0154    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -2.5882    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -2.1176   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -0.1868    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467    0.2760   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -1.7583    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -2.9873   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0092   -1.0413    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -0.6228   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.2152   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -1.4431    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    0.1128    3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.6800    3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    1.5921    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -2.3317    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -0.7759    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    1.7878   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    1.3709    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    1.1241    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    2.7254   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    3.4301   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    3.2578   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985    1.2467   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -3.1335   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60245653

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.14
11 0.28
13 0.08
14 -0.15
15 -0.15
16 0.08
18 -0.15
2 -0.36
20 0.72
21 0.14
22 0.28
23 -0.11
24 0.23
3 -0.36
34 0.15
35 0.15
39 0.15
4 -0.57
40 0.37
47 0.15
48 0.15
5 -0.73
6 -0.57
7 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 6 21 23 24 rings
6 10 13 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0397469500000004

> <PUBCHEM_MMFF94_ENERGY>
53.8807

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 14490462063745150079
10930396 42 17386550480440391376
11135609 99 18131347548775736606
11315181 36 18059856156518971385
12166972 35 18411982472585060920
12236239 1 18271244924300306282
12596602 18 18131070386098911802
12616971 3 18338253587072045449
14251732 16 18202844349123346218
1454969 45 18410295813875159350
14856354 85 12031779288575238561
15183329 4 13912607104785503106
15728490 51 18059570321865995470
15849732 13 18342454850792287774
18222031 100 18262242119113626690
18335252 98 17275387603945091958
18681886 176 18412255160079451723
20612939 158 18040159534519080125
21054139 6 18410290307178985619
21150785 3 18335417976305845218
21223535 225 17095796617385535877
21781051 124 14045741535218348652
22224240 67 18410289221374621162
23559900 14 18411129269205506009
24771293 8 18408046200263527476
2838139 119 12612756826330242863
3004659 81 18409441488971667331
3009799 131 17603303743793205106
34797466 226 16988847190171128980
4149490 64 18116438222885093347
4325135 7 18273493485719089390
439807 62 18338799039756535831
5283156 175 18413109464030235727
54039377 194 18340771524650862863
6004065 56 18260831527141235160
6086070 43 16371010753545352593
67856867 119 18412266172217751960

> <PUBCHEM_SHAPE_MULTIPOLES>
470.19
20.17
2.22
1.4
6.21
0.3
0.43
-6.49
-4.1
0.45
-0.62
-0.65
0.79
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.331

> <PUBCHEM_SHAPE_VOLUME>
276.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$