51578764
  -OEChem-05042408343D

 52 53  0     1  0  0  0  0  0999 V2000
   -2.3016    3.1079    0.8726 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -1.0138   -0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    2.1304    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -2.9268   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.1399    0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    1.5983   -0.7674 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -1.0692    0.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.4772   -0.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    1.0215   -0.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2621   -0.4562    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -2.4585    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    2.6610   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    1.2072   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    2.1120   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -3.3793    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    2.6083   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653    1.6293    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    0.6540    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143   -3.0814   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    3.6004    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -0.6825   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    1.0487    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -1.6245   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877   -1.2298    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    0.1069    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -3.2472   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -1.6538    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    1.5032    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    1.5749   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -2.7431    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   -2.5475    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.1013   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    3.6976   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    0.8490   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    2.2657   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    0.6628   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -0.5255    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -4.4177    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -3.2912   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312   -3.8022   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -3.1525    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572   -2.0801   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    4.5599    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -0.9426   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    2.0757    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    0.4854    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -2.7415   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -3.0623    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -4.3227   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563   -1.2524    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8577   -0.9365   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1863   -2.5110    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51578764

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
96
73
57
125
76
65
134
8
127
123
138
94
14
35
29
70
41
142
124
118
22
53
13
62
112
141
59
116
84
113
132
67
90
122
19
50
1
137
143
45
101
44
131
129
63
78
120
130
60
55
139
109
34
104
30
21
24
128
121
52
72
106
49
102
133
79
31
11
17
95
9
20
56
117
103
83
87
114
82
107
105
110
6
88
86
126
25
18
23
28
71
47
32
38
42
80
48
140
33
36
15
12
99
64
77
69
58
39
68
40
136
3
43
115
85
66
16
54
2
91
81
74
119
61
92
4
46
37
100
98
27
97
51
108
5
89
111
10
135
26
93
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.57
11 0.3
12 0.24
14 0.57
16 0.05
17 0.33
18 0.05
2 -0.57
20 -0.11
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 0.28
27 0.28
29 0.37
3 -0.57
37 0.37
4 -0.36
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.36
6 -0.73
7 -0.73
8 -0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 1 8 16 17 20 rings
6 18 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0313078C00000007

> <PUBCHEM_MMFF94_ENERGY>
68.3056

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18261385607892121432
10939801 23 18270116950362174532
11443803 9 17896602972794925988
117089 54 18337399253114895578
11756154 67 18337393738671890310
12107183 9 18267593403235478233
12166972 35 17821732727798629862
12174731 88 18265605499028516114
13911852 28 18410853283012551765
14117953 113 18267862774982883455
14251751 18 18342171146616676680
14347332 77 18334290933795543328
14420673 8 18409731721143874099
14866123 147 18269276764565199345
15250474 111 18409446982002574332
15728490 51 18410852145674295890
16120349 21 18339366245531586377
16728300 4 18412542107446020751
17492 89 18409729522200116460
17857418 61 18412545448434684933
1813 80 17749103443660135733
19841028 212 18260265248087279498
20028762 73 18336826373856449354
208703 8 18335415751233607498
21033648 29 15195021435581026561
21585480 29 17843657071888868746
21585483 132 17841698910399842551
23559900 14 17910673491113263345
3004659 81 18187927351694002061
3680242 22 18410585006459746719
373842 8 18412265021235303015
439807 62 18334296474392558195
46194498 28 17023743562310550533
463206 1 18193840572577718995
474113 269 18272358781730768407
5104073 3 18060138717458621128
56633871 153 18341889697304579799
7970288 3 18409445920618138147

> <PUBCHEM_SHAPE_MULTIPOLES>
521.08
18.54
5.02
0.92
8.38
0.63
-0.06
19.98
-1.76
1.86
-0.05
0.58
-0.13
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1067.157

> <PUBCHEM_SHAPE_VOLUME>
304.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$