70681144
  -OEChem-05082405503D

 52 54  0     1  0  0  0  0  0999 V2000
    5.2622    2.3748   -0.2798 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.8693    0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -3.1934   -1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -3.6266   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    0.9442    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    2.1301   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    3.0508   -0.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.5955    0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    1.3048    0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    1.3654    0.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -2.1422    0.8197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -0.9911    0.8341 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    3.2579    1.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567   -2.0754   -0.9353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4786   -1.5323    0.4387 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3239   -2.4072   -0.7495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7999   -1.2685    0.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2824   -0.0562   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -0.9267    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.7549    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    0.2652    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966    0.2049    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    1.2981    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9748    0.8681   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744   -2.0745    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    2.6514    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028    0.8278   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1227    0.4606   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -1.2978   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -2.3229    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -2.5105   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762   -1.5855    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -0.3284   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.3539   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -3.5386   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -3.7783    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    1.2829   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089    0.6133    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7226    2.2766    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -0.1203   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746    1.5627   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -3.0148    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    3.4439    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    2.6494   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    2.9471    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8837    1.8062   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8132    0.0983    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274    3.5482    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    2.9167    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7837   -0.5261   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2138    0.4352   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8567    1.1923   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  2  0  0  0  0
 12 22  2  0  0  0  0
 12 25  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70681144

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.62
10 -0.84
11 -0.57
12 -0.62
13 -0.98
14 0.28
15 0.54
16 0.28
17 0.28
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.41
23 0.37
25 0.47
26 0.37
3 -0.68
35 0.4
36 0.4
37 0.15
4 -0.68
42 0.15
48 0.42
49 0.42
5 -0.46
6 -0.65
7 -0.65
8 0.05
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 13 donor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
3 10 12 22 cation
3 11 12 25 cation
3 8 9 20 cation
5 2 14 15 16 17 rings
5 8 9 19 20 21 rings
6 11 12 19 21 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0436823800000001

> <PUBCHEM_MMFF94_ENERGY>
60.8341

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18334858329308712509
10906281 52 18342187652513364747
11578080 2 16878765159249637390
12838862 33 18339916121905719368
13150687 139 18202292420472595582
13533116 47 18272929384772559137
13673619 4 10880000159295610312
14117953 113 18410857647179242940
14528608 73 18343867718780600668
14790565 3 18123199996031716801
15082195 135 18272645757642680091
15961568 22 18187369835132757860
18335252 114 18413109455583038068
20157964 124 18409730642663990637
21150785 3 17775563152649118749
21315764 268 18115587037196285301
21521721 280 18410580557385065209
21859007 373 17095792219106851045
23081809 10 17774721962077001425
23522609 53 17631752482260884281
23559900 14 18267872688047704538
24771750 20 17827653757345737917
3298306 158 18271250533833738360
335352 9 18410579453705362806
3472631 163 18187082862254366979
34797466 226 17989214719860833389
3633792 109 18334571305783518557
5104073 3 18260277329925021194
5470011 282 18339067234820240991
59755656 215 18409450301469637893
6327066 14 18267025141003363636
9981440 41 18263089980075943298

> <PUBCHEM_SHAPE_MULTIPOLES>
514.97
17.42
3.77
1.17
17.76
0.13
-0.31
-12.74
-6.64
-6.55
-0.29
0.86
0.08
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1066.036

> <PUBCHEM_SHAPE_VOLUME>
297.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$