59513829
  -OEChem-04262409533D

 52 56  0     0  0  0  0  0  0999 V2000
    2.8418   -1.1998    1.0420 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    1.4121   -0.6932 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    2.9397    0.8508 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.8293    1.3936 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    1.9589    1.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    2.6599    0.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    2.7792    0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.5493   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    1.3670   -1.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -3.7614   -0.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -3.2873   -1.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    0.6822   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    1.3820    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    1.5905   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    1.3572   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -0.6762   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058    1.0858    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    3.6343    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    1.4751   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.0137   -2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    2.0303    2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.2496   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    3.3512    2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -1.0283   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    0.7884   -3.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    0.9060   -2.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -2.8196   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716   -2.3609   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -3.6493    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    1.6993    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -2.4566    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -4.7309    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846    1.7196    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -2.3452    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -4.6196    1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -3.4268    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    0.1039    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    4.5997    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    1.7359    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    0.9229   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278    1.8255    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234    4.0813    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -0.3203   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.5222   -4.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    0.7273   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -2.7315   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    1.1854   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -4.7155   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -1.6071   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -5.6655    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -5.4616    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -3.3397    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  2  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
  9 47  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  1  0  0  0  0
 10 48  1  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 49  1  0  0  0  0
 32 35  2  0  0  0  0
 32 50  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59513829

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
134
46
158
36
72
104
33
138
124
79
116
32
142
164
122
123
81
41
107
23
39
115
38
4
82
77
92
145
84
162
74
85
136
61
47
87
160
103
14
161
52
67
48
121
110
25
68
129
17
60
70
139
97
54
155
106
27
22
94
45
80
24
135
7
117
40
83
133
20
140
154
148
58
34
131
66
53
95
50
88
44
100
55
69
146
91
73
51
18
64
62
6
71
28
114
2
43
156
109
21
149
56
126
147
141
19
49
30
57
98
132
10
152
31
119
151
137
105
65
112
8
163
35
111
153
101
159
3
99
9
42
150
76
157
16
127
125
11
29
63
102
128
5
113
96
118
144
143
89
86
37
78
108
12
13
90
93
15
75
120
130
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.19
10 -0.6
11 -0.62
12 -0.05
13 -0.2
14 0.23
15 0.05
16 0.36
17 -0.11
18 -0.18
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.72
28 0.16
29 0.1
3 -0.34
30 0.57
31 -0.15
32 -0.15
33 1.08
34 0.19
35 -0.15
36 -0.15
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.37
48 0.4
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
6 0.6
7 -0.71
8 -0.62
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
4 8 10 11 27 cation
5 6 7 12 13 14 rings
6 15 19 20 22 25 26 rings
6 29 31 32 34 35 36 rings
6 6 13 17 18 21 23 rings
6 8 11 16 24 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
6

> <PUBCHEM_CONFORMER_ID>
038C1BE500000001

> <PUBCHEM_MMFF94_ENERGY>
105.3119

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18272649022007833064
10369192 42 12759144834190139118
11513181 2 18272647957109912118
12156800 1 14426937899161160854
12422481 6 17822006454923480544
12788726 201 17834416878635909189
13111901 51 18266444435596936901
14004853 49 18114196232434204300
14020679 6 18201166545508187120
14028597 1 18340767148126148023
14040221 222 17408754962621799162
14363568 33 17975137535326250930
14400156 260 18200334199249106067
14840074 17 17603579772914967108
14955137 171 17548437911783230983
15351339 4 17902486509456266394
16120349 306 18409448093929547491
21033648 29 17986417524084982401
21796203 349 17687764748042238610
21814621 53 17132109135886449866
3380486 145 17611163984605630830
4112364 45 17840038347289018529
463206 1 17761765569879137175
563151 74 18120917443751233420
57527452 28 17606381392745626687
6287921 2 18265043648576069234
9896288 288 18340505425292321857

> <PUBCHEM_SHAPE_MULTIPOLES>
676.01
10.07
6.28
2.64
2.7
6.82
1.43
-9.38
-6.34
2.49
-2.81
-0.51
-0.77
-4.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1511.489

> <PUBCHEM_SHAPE_VOLUME>
356.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$