16639014
  -OEChem-04252414073D

 69 72  0     1  0  0  0  0  0999 V2000
   -3.0885    1.3217   -2.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    4.5400    1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    2.4755    2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -1.1308    1.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.2034    0.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -0.5860   -1.0594 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.9743    0.0802    1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    2.6505    0.5467 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0766    3.1112   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    2.6330   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.4200    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    3.1733    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    3.4147   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    1.4108   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.9706    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    1.7518   -1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    2.9742   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    0.9702   -2.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    1.0381   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    0.6733   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    1.7368   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -1.7427   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -1.6470    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494    0.2659   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -1.1243   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -2.9651    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -0.8637    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.5870   -2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    5.1762    2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -3.5927   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -3.5697    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -2.1041    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -4.8247   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -4.8018    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -5.4292   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.3945    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -0.2378    2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316   -1.4490    2.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    3.0674    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    4.2071   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    2.7691   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    0.7426    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    4.3781   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    0.7934   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    3.6282   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    0.0172   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    2.1126   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236    0.9910   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    0.5671   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    2.6762   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    1.8967   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -2.8034    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309    0.7468   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478   -1.7221   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -1.2134   -3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -1.8333   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420   -2.4942   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    4.9024    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.9028    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    6.2580    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -3.1468   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -3.1019    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -2.8707   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -5.2967   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -5.2712    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -3.3553    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -6.3838   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346    0.5336    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -1.6536    4.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 42  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 27  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  2  0  0  0  0
 14 44  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 33  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  2  0  0  0  0
 31 62  1  0  0  0  0
 32 36  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 67  1  0  0  0  0
 36 38  2  0  0  0  0
 36 66  1  0  0  0  0
 37 38  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16639014

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
11
139
51
87
149
17
90
166
34
71
72
105
104
157
98
160
75
13
143
111
46
95
136
115
148
126
44
164
131
146
5
18
47
107
85
134
151
29
121
37
10
70
110
150
101
27
109
57
86
167
119
137
91
62
3
154
103
23
94
26
132
33
114
116
36
124
153
73
138
16
96
123
133
24
80
21
102
43
4
31
76
56
69
112
97
88
7
60
30
122
142
79
50
6
128
89
129
28
48
83
65
32
106
68
93
15
113
67
99
55
108
144
173
152
84
35
100
63
130
145
74
155
20
45
2
61
159
58
135
40
41
77
156
52
39
165
38
120
42
53
118
8
125
64
158
78
59
147
172
161
22
14
66
163
141
117
127
49
169
9
140
12
54
170
19
168
171
25
82
162
81

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.36
10 -0.14
11 0.1
12 0.66
13 -0.15
14 -0.15
15 0.09
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.37
21 0.28
22 -0.15
23 0.4
24 -0.15
25 -0.15
26 0.09
27 0.41
28 0.37
29 0.28
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.16
38 -0.15
4 -0.57
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.87
52 0.15
53 0.15
54 0.15
6 -0.84
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.62
8 0.43
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 7 acceptor
6 10 13 14 16 17 18 rings
6 11 15 19 22 24 25 rings
6 26 30 31 33 34 35 rings
6 7 27 32 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00FDE42600000001

> <PUBCHEM_MMFF94_ENERGY>
152.3978

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823

> <PUBCHEM_SHAPE_FINGERPRINT>
11285246 1 17111839376212545619
11421498 54 18056464059899456788
12156800 1 16691648955932014671
13383661 66 18267045923859394614
13383668 90 16052986787047343196
13402501 40 18186237325117797743
1361 2 18120350289678684607
14940108 7 17769091594823082111
14950920 106 17844538897309525961
150020 26 18116452507793325867
19315092 285 17271409656716726231
20764821 26 18189606323092146607
23559900 14 18187071884809238533
3493558 16 13338996535613360014
354706 132 17097782257432413630
3737641 26 18267870475732930238
437795 96 18259707804830875579
4435113 14 18041009397089006499
50150288 127 17198550243101991513
5912855 24 17768246817594608800
6609424 69 17175487278161449074
6823239 73 17749101244583995841
86090 222 18335977644572001615

> <PUBCHEM_SHAPE_MULTIPOLES>
743.6
11.29
7.47
2.66
5.95
2.67
0.88
3.89
-0.14
-4.38
1.59
3.44
-1.57
2.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1604.393

> <PUBCHEM_SHAPE_VOLUME>
405.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$