60266468
  -OEChem-04252410443D

 53 55  0     0  0  0  0  0  0999 V2000
   -3.6536    0.3977   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.3287    0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    0.7892   -0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041   -1.3893   -0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211    0.9050    0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.7054   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.7759   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    0.4993   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    1.6728   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -0.8292    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036   -0.7775   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -0.4683    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -0.5714    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    0.1851    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    3.0449   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4816   -0.0288    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -0.1970    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8665    0.0198    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107   -1.4777   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215   -0.3830    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.7913    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4736   -0.6804   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956   -1.4289   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953    1.5210    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6982    0.8202    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    1.8259    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127   -2.7773   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9034   -1.0334   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    2.5005   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -1.0017    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -1.6697   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.3390    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -1.5096    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    1.6591   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    3.7840   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    2.8576   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    3.5000   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    0.5161    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -2.0636   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -1.8252    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5517   -0.6521   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1683   -1.9739   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    2.3277    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9762    0.2104    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1547    1.7036    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6131    1.1792    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885    2.8518    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845   -3.4297   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   -2.9494   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -3.1223    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5457   -1.9109   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279   -0.5284    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862   -0.3685   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 14 24  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60266468

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 0.42
11 -0.14
12 -0.15
13 -0.15
14 0.09
15 0.14
16 -0.15
17 0.54
18 -0.14
19 -0.15
2 -0.57
20 0.41
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.14
26 0.16
27 0.37
28 0.37
29 0.15
3 -0.55
32 0.15
33 0.15
34 0.37
38 0.15
39 0.15
4 -0.84
40 0.15
41 0.15
42 0.15
43 0.15
47 0.15
5 -0.62
6 0.12
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
3 4 5 20 cation
6 11 16 18 19 22 23 rings
6 5 14 20 21 24 26 rings
6 6 7 8 9 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
039797E400000002

> <PUBCHEM_MMFF94_ENERGY>
107.9069

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12895353295793824679
10050765 1 18121216476611460107
10076449 9 18186803569210804564
100830 39 18270964532220565121
10299344 5 18202282515587206075
11135926 11 18187078456430934651
11315181 36 11097852996321393239
12089408 11 18060701715251916931
12236239 1 18130507522260873625
12522641 24 18060414734227327826
12592606 108 18409727404986916023
12741549 16 17703787003808455232
13617811 41 17240487988266813958
13673619 4 18410571777876501252
13885169 127 18272933800320757689
14118638 360 16805874105264258563
14150022 121 17418099776434541057
14216079 64 18408885122997323958
14251764 18 18272089422513868569
14251764 46 17418375796285261282
14849402 71 18269838786711115961
15131766 46 16197311096749228096
15183329 4 17967525788468058763
15198563 99 17385994032376263501
15419008 47 16877932863344320125
15716309 27 18273494585341409087
15849732 13 18411697720848542239
18006028 8 18408602578420879789
18603816 31 17703497887979468799
19301679 30 16772964589001369246
20105231 36 17385728002323228331
2026 5 18194681467926799478
20771845 140 16128371542079205974
21130935 74 18270118058110205235
21150785 3 13118003301170457427
21267235 1 18333452028088102380
21315759 40 17989490731533531514
21315763 28 18344145895053759457
21403212 168 13542465349615127357
21792934 111 18411411817492127944
21792961 116 17458620086351332779
22224240 67 17917427657059460903
232437 2 18341895208470241871
23559900 14 18189331454418721585
23569917 315 18338237202242277375
246663 6 18187367618575548667
249057 3 15719398360203599599
2835820 83 18197500624504542342
3178227 256 17676775340234463313
335352 9 18260547866142300055
439807 62 18335140878528699434
44389302 135 17846213303601891190
5219985 9 18408321081589758325
5470011 282 16877667864057230902
6081469 158 17095518475234802790
6691757 9 17203333339034572935

> <PUBCHEM_SHAPE_MULTIPOLES>
549.55
30.12
2.19
0.97
9.68
0.52
-0.04
-13.3
-2.75
-2.84
0.6
1.81
0.11
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1178.276

> <PUBCHEM_SHAPE_VOLUME>
304

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$