11167344
  -OEChem-05092419473D

 68 70  0     1  0  0  0  0  0999 V2000
    3.8219   -1.3866   -1.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    1.8852   -0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -3.2789    0.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    0.7266   -1.7328 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.5316    0.7726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    4.5645    3.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.9568   -1.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8872    1.6449   -1.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3315   -0.2949   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    1.9039   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    2.7923   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -1.0928   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -0.1623   -1.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.9272   -1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    2.5319    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    2.1420   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -0.7994    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -2.1206   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.3399   -3.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    0.1210   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    3.3978    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    3.0080   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.6359    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728   -1.5338    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -2.8551   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -2.5616    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -1.4204    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    4.0416    2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -2.3453    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -3.8093   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913   -2.3589    2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -1.4599    2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -0.5745    2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1909   -3.9060   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -1.4477    4.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    0.5761   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.0927   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -0.9711   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -0.0057    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -0.0669   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    3.5723   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    2.4274   -3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.2648   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    2.3480    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    1.6604   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -0.0170    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -2.3602   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.0665   -3.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.6064   -3.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.7357   -3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -0.7386   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    0.3503   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.9845   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    3.1931   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    4.3081    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -1.3035    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -3.6641   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -3.0390    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062   -3.1627   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -4.8053   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249   -3.0720    2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    0.1525    2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349   -4.5419    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6191   -2.9189   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6681   -4.3199   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686   -2.4525    4.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -1.1025    4.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870   -0.7843    4.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  2  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  5 27  2  0  0  0  0
  5 33  1  0  0  0  0
  6 28  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 44  1  0  0  0  0
 16 22  1  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 18 25  2  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  2  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  2  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 27 29  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 34  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11167344

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.36
10 -0.14
12 -0.14
13 0.34
14 0.57
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
21 0.07
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 0.39
28 0.48
29 -0.15
3 -0.36
30 0.28
31 -0.15
32 -0.14
33 0.16
35 0.14
4 -0.73
40 0.37
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.62
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.56
61 0.15
62 0.15
7 0.14
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
3 13 19 20 hydrophobe
6 10 15 16 21 22 23 rings
6 12 17 18 24 25 26 rings
6 5 27 29 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00AA667000000001

> <PUBCHEM_MMFF94_ENERGY>
109.923

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18040988540590979043
10675989 125 17753901819698447717
11135926 11 15936990556949289958
12549972 3 17416967214716370922
12633257 1 18045783386593324524
12788726 201 18335706078206486675
13540713 5 18041280985166786718
13583140 156 15984528998105047220
13631057 29 18337118972439280196
13692114 37 18198898116392891061
14068700 675 18335979852628206031
14705955 166 18201707423824829346
15183329 4 18188768470338151591
15200665 1 18192159187734930843
15347590 135 18124024891845813256
15537594 2 17460618934836032956
19319366 153 17098374993559064860
21703447 108 18192710261539581685
244849 19 17203046258001466566
345986 75 18335979874002958371
44880168 125 17394144557633933474
56633871 153 17463113653299487066
6609424 69 13756982280260677906
6697151 62 18053935428275196199
86090 222 16380312845244627274

> <PUBCHEM_SHAPE_MULTIPOLES>
687.73
13.03
5.87
3.36
1.15
2.08
-2.57
-14.13
0.49
12
-2.15
-5.04
1.07
-5.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1456.026

> <PUBCHEM_SHAPE_VOLUME>
381.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$