53347994
  -OEChem-04262412013D

 70 72  0     1  0  0  0  0  0999 V2000
    0.9061    1.7282   -0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -1.0587    0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -1.8170   -1.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   -0.5232   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    0.8721    0.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -2.1531    0.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.7195    1.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.0923    0.8724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    1.6161    2.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    1.5901    2.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    1.4463   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    2.9735   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    0.8813   -1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    3.6059   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    1.5158   -3.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    3.0385   -3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.1106    1.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5112    1.0719    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -1.0796    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    0.9762    2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.4324    1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -3.3848    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -3.0925   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -3.9756    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -4.3782    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    0.6707    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    0.3619    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.5876   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    1.0113    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -0.8879   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563    0.7113    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387   -0.2383   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -2.4348   -2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7784    0.1852   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.1946   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    3.3296   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    3.3578    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -0.2025   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    1.0351   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    3.4281   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    4.6920   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    1.1384   -4.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    1.2168   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    3.4625   -3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    3.3407   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -0.2720    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    1.3146    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    1.8649    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    0.4132    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.6576    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.8214    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -2.0649    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -4.0201   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -2.6231   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -2.4314   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -4.9763    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -4.0719    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -3.3812    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -5.3264   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -3.9750   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -4.5957    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -1.0723   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    1.7558    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083    1.2546    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -3.1442   -3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -3.0167   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -1.7085   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6558   -0.1653   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6959    1.2618   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9561   -0.0450    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 32  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 20 47  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 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  2  0  0  0  0
 29 63  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347994

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.23
11 0.3
17 0.36
18 0.57
19 0.57
2 -0.57
21 0.32
22 0.3
26 0.46
27 0.05
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 -0.15
32 0.08
33 0.28
34 0.28
4 -0.36
5 -0.66
52 0.37
6 -0.73
62 0.15
63 0.15
64 0.15
7 0.58
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 8 10 26 cation
4 22 23 24 25 hydrophobe
5 7 8 9 10 26 rings
6 11 12 13 14 15 16 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
032E069A00000001

> <PUBCHEM_MMFF94_ENERGY>
100.1133

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18259990357981228849
10622 236 18197216953643248995
10677351 27 18201174225437121919
11069576 57 18410580565642807014
11135609 149 17825647977379329954
11135609 99 17703218521873800022
11796584 16 17346880057216008201
12661589 4 16917076546359745678
12664476 115 15068612795305809693
13533116 47 18201717323486757682
13692115 46 17114687120234510076
14068700 675 18127411151515055874
14347332 77 18200309906112525673
15001296 14 18202272607034889859
15119646 104 18272650117620074299
15183329 4 18130793378215385773
15250474 111 18201999936904218119
15264996 154 18059303067226160439
15320294 125 17916850336140758351
15448158 6 17626664900241599886
15799311 1 17988648514728623899
21033648 29 14779547937005093601
21223535 225 17314217883213428837
21304303 282 17617664697783080460
23522609 53 18058194807319454649
25222932 49 17202183283144350318
3004659 81 18201439151297802907
3044373 193 17385444345186378933
34797466 226 17676486168686842457
376196 1 17026015222791782344
4073 2 17915162732342574019
4093350 32 17967813868476937949
44317340 157 17386009507143072529
46194498 28 17894912914755491974
474144 1 18271813397249718726
513532 50 17561369478807042870
5223283 242 17459469940426101609
59682541 52 18260550017709931565
60123966 16 17386012784060707444

> <PUBCHEM_SHAPE_MULTIPOLES>
646.34
19.21
4.38
2.66
39.45
3.5
-0.85
2.91
-5.99
-10.66
-2.18
-1.38
-1.43
-4.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.058

> <PUBCHEM_SHAPE_VOLUME>
368.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$