2396
  -OEChem-04252403183D

 55 59  0     0  0  0  0  0  0999 V2000
   -1.6699    3.9708   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    0.5775   -2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    1.3856   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    2.5386   -1.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149   -1.5953   -1.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -2.9184   -1.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    1.5100   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272    1.4361    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    1.3001   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    1.5148    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    1.5746   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    1.4297   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -0.1474   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    0.5773   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -0.8373   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882   -0.2090   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    1.4182    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.5790    2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    2.8603   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.6821    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.1888   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -2.9822   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.6263   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    1.4827    3.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    1.5619    3.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -1.4646    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -4.0802    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -2.3085    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897   -1.6611   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -2.5535    2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -3.8403    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    1.8254   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    1.8516    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.3986   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -0.6329    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.6748   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.3267   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    0.3112   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    1.3526    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    1.6422    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    3.2185   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -1.3888   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    1.4697    4.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    1.6108    4.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -3.7112   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -0.4683    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -5.0823    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -1.7761    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676   -3.2991   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -2.5096    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -1.2001   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728   -1.1554   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909   -2.7017   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -2.3917    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -4.6716    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 45  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 24  1  0  0  0  0
 17 39  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  2  0  0  0  0
 22 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2396

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
11 0.06
12 -0.3
14 0.06
15 -0.05
16 0.27
17 -0.15
18 -0.15
19 0.62
2 -0.57
21 0.62
22 -0.15
23 -0.3
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.27
29 0.27
3 0.05
30 -0.15
31 -0.15
34 0.15
39 0.15
4 -0.49
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.27
46 0.15
47 0.15
5 -0.81
54 0.15
55 0.15
6 0.03
7 -0.05
8 -0.15
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
1 5 cation
1 6 cation
1 6 donor
5 3 7 8 10 12 rings
5 4 11 14 19 21 rings
5 6 15 20 22 23 rings
6 20 22 26 27 30 31 rings
6 8 10 17 18 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000095C00000001

> <PUBCHEM_MMFF94_ENERGY>
64.2104

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.081

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17769937879358580421
107951 10 18041279842600244295
11578080 2 17842834701352311425
11607047 141 16742870165434182323
12160290 23 18118091832565288157
12363563 72 17180204179065508723
12549972 3 18059561542361960057
12553582 1 17608914723613236459
12633257 1 16628864956337229955
12655364 131 10157472423323230780
12788726 201 17415556507080490866
13383661 66 15866913345723065978
133893 2 17254802323911817301
17909252 39 17900275396447836604
19309040 13 13913426214814942222
19315092 285 13396903204764613116
20642791 178 17540235559065756001
2132832 1 14117507792206491721
21792938 131 18192125141845673551
23559900 14 18200574978335358836
3383291 50 18131058308208310039
3737641 26 18122075453334084662
4058900 60 17757272578773060469
463206 1 18042962061606087554
469060 322 17752805439429117830
484985 159 18200611206357886274
57527585 103 17982484561985040838
58260988 647 17489293240200181879
70634741 139 18339092557889466990

> <PUBCHEM_SHAPE_MULTIPOLES>
606.3
10.18
4.72
3.15
22.13
2.59
-3.02
8.46
6.09
-3.81
-0.45
-0.57
-1.19
4.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1353.487

> <PUBCHEM_SHAPE_VOLUME>
326.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$