53861142
  -OEChem-11292213203D

 33 32  0     1  0  0  0  0  0999 V2000
   -3.5447   -1.7357    1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    1.4330   -1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763    1.8090   -0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    1.2756    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.6275    1.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945   -1.2001   -0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -0.2070    0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274    1.4763   -0.0932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -0.0404   -0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3993   -1.3267   -0.3448 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3351    0.9857   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    0.1590    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    0.6467    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1569    0.5530   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -2.4748   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    1.0717    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.7980    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    0.2956   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -1.1246   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.8227   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    2.0528   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.2896    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -0.9061    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    0.8306    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -0.8668    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -2.7906   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -2.1970   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -3.3515   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    1.3111    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    2.4612    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -2.5331    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    2.5143    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -2.5611    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53861142

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.28
12 0.06
13 0.33
14 0.57
16 0.66
17 0.66
2 -0.57
25 0.37
29 0.36
3 -0.65
30 0.36
31 0.4
32 0.5
33 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.73
8 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 4 16 anion
3 5 6 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0335DB1600000001

> <PUBCHEM_MMFF94_ENERGY>
20.0877

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.019

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 18060133292719175207
12346177 29 18271799125394653543
124424 183 17489301962709151225
12500047 106 18271237240688242189
13167823 11 18411136956875335414
13583140 156 16630230476996494794
13675066 3 17203603770879543342
13760787 19 18412545418485730988
14289901 80 18200027490152803096
15239191 94 18411130351331854142
17834072 33 18341053016674976204
17834074 16 18342738498874815206
18186145 218 14779553395844878972
19422 9 18411418436152125804
200 152 18270390715788089215
20281475 54 18260543416366036756
20645477 70 18411415086436513150
22485316 2 18408037412169232228
23402539 116 17748819722731455204
235170 7 14201401547498010282
23559900 14 17988647372272285996
300161 21 18412255143131820616
4214541 1 18342175570248316268
5104073 3 18410571790892753128
559249 180 18337383829939615091
573450 72 18343577438925728443
58051976 100 18335419049868145863
633830 44 17240486892480499112
77779 3 18412545422796561468

> <PUBCHEM_SHAPE_MULTIPOLES>
304.67
10.23
2.13
1.07
7.22
0.74
-0.14
1.25
-0.77
-1.52
0.19
-0.4
0.08
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.35

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$