53346483
  -OEChem-04242411063D

 67 71  0     0  0  0  0  0  0999 V2000
   -6.6629   -2.7850    1.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675    2.2245   -0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.3896   -2.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    3.7265    1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    0.9779    0.8709 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.5512   -0.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    2.5856   -0.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -0.3073    0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -0.8687    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -2.0504    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4220   -1.6633    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359    0.4299    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.5993   -1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    1.8509   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    3.6085   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.4983   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    0.6580    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -1.8454   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    1.7415    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    2.2965   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    3.1493   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    2.7775    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -5.3976    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -4.1608   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.8833   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -2.9653   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    3.0932   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    2.7793    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    2.6668   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    2.3528    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.0409   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -4.1230   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.8404    2.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -5.1685    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -6.0122   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    0.8594    2.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.1868    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643   -0.7656   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -2.5748    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487   -1.8760    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0903   -1.2602    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -1.9405   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    0.2875    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059    1.1407    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    0.6366    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -0.7275   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -0.4075   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    3.8467   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    4.5413   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -6.1569    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -1.0256   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -2.9509   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    3.3770   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    2.8298    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    2.6255   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    2.1054    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -3.0486   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -4.9862   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    2.6732    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -6.1143    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -4.7506    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -4.4786    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -6.2020   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -6.9664   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -5.3554   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107    0.9137    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -0.9835    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 22  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 45  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 17 19  2  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 29  2  0  0  0  0
 20 30  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 50  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 31  1  0  0  0  0
 25 51  1  0  0  0  0
 26 32  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 36  2  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53346483

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.52
10 0.26
11 0.26
12 0.3
13 0.44
14 0.54
15 0.44
16 0.69
17 0.43
18 -0.14
19 0.09
2 -0.57
20 0.09
21 -0.14
22 0.54
23 0.14
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
36 -0.15
37 0.16
4 -0.57
45 0.37
5 -0.73
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.48
66 0.15
67 0.15
7 -0.42
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 8 acceptor
3 23 34 35 hydrophobe
4 1 9 10 11 rings
6 18 24 25 26 31 32 rings
6 20 21 27 28 29 30 rings
6 6 7 16 17 19 22 rings
6 8 17 19 33 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
032E00B300000001

> <PUBCHEM_MMFF94_ENERGY>
97.5474

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.929

> <PUBCHEM_SHAPE_FINGERPRINT>
10794284 68 17756992573545901400
11285246 1 17250359201170192283
11443803 9 17897182414953110740
12758862 65 17701539511366698782
13561361 72 18409168852594533691
1361 2 18266469870213824339
14537116 161 8213604163990049131
15320291 9 17402611248207621055
15320467 1 18337403711971372183
15444296 8 16226590902079971559
15911013 46 18053102826614335937
17909252 39 17978513027174736194
19315092 285 17628617683708626369
19611394 137 17186141082511322514
20028762 73 18410012182508277123
20764821 26 18118150028833805499
20775438 99 17830419853859699149
20775530 9 17545331778138197452
21133410 58 17974279130920992855
23572383 38 18335977567848224061
4616759 239 15817884516234754802
463206 1 16898772684255558538
50080093 196 18127117805075081711
50742298 180 17898010376777757355
57676310 18 17837780290019634159
59444896 2 17461443809413495092
6176135 31 18339647849452164243
86090 222 18341341032211509195

> <PUBCHEM_SHAPE_MULTIPOLES>
718.04
13.68
8.19
2.09
25.79
12.12
0.39
1.84
7.81
-1.26
-0.86
-2.15
-0.89
3.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1560.506

> <PUBCHEM_SHAPE_VOLUME>
388.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$