53347943
  -OEChem-05072405553D

 67 69  0     1  0  0  0  0  0999 V2000
    1.0954    1.6220   -0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.3387    0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   -1.6089   -2.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -0.3142   -1.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    0.6507    0.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -2.3943    0.4732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    0.5207    1.7258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -0.0197    0.8562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    1.3715    2.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    1.4054    2.3379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    1.2768   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    0.8237   -1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    2.8006   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    1.5158   -3.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    3.4909   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    3.0348   -2.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.2025    1.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6881    0.8885    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    0.5810    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -1.3576    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    0.1898    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -3.5852   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -4.1291   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -4.6342    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    0.5644    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.3366    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -0.5346   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    0.9865    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -0.7559   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    0.7653    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074   -0.1059   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -2.2329   -2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6334    0.3889   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    0.9866   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    1.0230   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.2622   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    3.1040    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    3.1907   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.2195   -3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    1.1821   -2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    3.2717   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    4.5775   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    3.4963   -3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    3.3816   -3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -0.6204    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -0.0523    2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.4484    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    0.9429    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.8967    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.4979    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -2.3465    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -3.3140   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -4.4112   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -3.3740   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -5.0114   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -4.9264    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795   -4.2494    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -5.5330    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -1.0220   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749    1.6708    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0182    1.3039    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548   -2.8757   -3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -2.8848   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -1.4992   -2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083    0.0889    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5199    1.4731   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5262    0.1052   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  2  0  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 31  1  0  0  0  0
  4 33  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 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 51  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 25  2  0  0  0  0
  9 10  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  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 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  2  0  0  0  0
 28 60  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 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
M  END
> <PUBCHEM_COMPOUND_CID>
53347943

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.23
11 0.3
17 0.36
18 0.57
2 -0.57
20 0.57
21 0.32
22 0.3
25 0.46
26 0.05
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 -0.15
31 0.08
32 0.28
33 0.28
4 -0.36
5 -0.66
51 0.37
59 0.15
6 -0.73
60 0.15
61 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 22 23 24 hydrophobe
3 8 10 25 cation
5 7 8 9 10 25 rings
6 11 12 13 14 15 16 rings
6 26 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
032E066700000005

> <PUBCHEM_MMFF94_ENERGY>
88.7392

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18260835869506373313
10622 236 18197496216622300387
11069576 57 18411705357500945230
11135609 149 17826210918769287850
11796584 16 17203890764699338587
12664476 115 15430310339312574501
13533116 47 18201998785647281138
15001296 14 18131340904271698023
15119646 104 18201718410609465779
15183329 4 18059861679747148117
15250474 111 18202561783014186079
15264996 154 17988652843750425319
15320294 125 17845355679134465566
15799311 1 17988928877319419371
16989713 51 17185606715855672718
21033648 29 15068623833134734297
21223535 225 17386838422762143693
21304303 282 17690002658717047780
23522609 53 17986699055101685209
25222932 49 17130686435794478806
2838139 119 15792273978513827065
3004659 81 18131351877722767427
3044373 193 17458347455033875583
34797466 226 17749107803573426729
376196 1 17098635758224754656
4073 2 17844229934352237059
4093350 32 18040997358000108157
44317340 157 17530969115774893841
46194498 28 17968096404368449934
474144 1 18201163165247417470
5223283 242 17532935991631751705
59682541 52 18333453123257153605
60123966 16 17530692017385675436

> <PUBCHEM_SHAPE_MULTIPOLES>
625.76
19.09
4.18
2.67
36.03
4.26
-0.73
0.36
-6.01
-10.78
-2.35
-0.97
-1.18
-4.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1299.333

> <PUBCHEM_SHAPE_VOLUME>
356.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$