65059891
  -OEChem-05082421343D

 41 43  0     1  0  0  0  0  0999 V2000
    1.6644    0.8777   -1.7610 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -4.1502   -0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -2.7406    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    1.5054    0.1431 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.4145    1.0409    0.8009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.5923    0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7203    0.1764   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736    0.2194    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    1.6229    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    2.3109    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    2.1998   -0.4602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0597   -1.9618   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    3.5860    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.3895   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -2.9515    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    0.1118   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    0.3073    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.6100   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -0.2402    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400   -1.1413   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -0.9599    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -0.7256    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    0.2672   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -0.4318   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.2805    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    0.2893   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    2.2204    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    1.5652    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    2.5054   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    3.2770    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    2.3658   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -2.3676   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -1.8887   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    3.5433    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    4.2950   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    4.0247   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -4.8211   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.7556   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.1046    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224   -1.7034   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -1.3804    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65059891

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.27
11 0.45
12 0.06
14 0.2
15 0.66
16 0.04
17 0.23
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
3 -0.57
37 0.5
38 0.15
39 0.15
4 -0.81
40 0.15
41 0.15
5 -0.57
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 15 anion
5 1 5 14 16 17 rings
6 16 17 18 19 20 21 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03E0BC3300000001

> <PUBCHEM_MMFF94_ENERGY>
33.2581

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.724

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17846493682696399780
10616163 171 18410298029524779294
11045977 3 18059848446757613768
11552529 35 17775000258081898734
12236239 1 17677061131078734820
12553582 1 18408323302034537623
12633257 1 18272942617456073921
12788726 201 18263940872889244552
12990986 174 18338514256842337986
13402501 40 18058177128743174166
13726171 33 17908745947628002868
14081887 123 18341601573944893578
14251757 5 18337686247361107406
16752209 62 18189039941792164637
17093844 170 18268154150007326398
17804303 29 18413672400508392177
17859628 97 18334297522623366323
17977361 122 18334572417382995179
1813 80 17531535269826555180
18186145 218 12396299219006800860
19930381 70 8395408986830947726
200 152 16660934257909302612
20028762 73 18202005456633623567
20291156 8 18261393402957167606
20600515 1 18271815579098743029
21634736 98 18041849527125442124
23184049 29 18194399124579568141
232386 152 18409732884552711652
23366157 5 18045222892903072653
23559900 14 18343588409026726060
23728640 28 18410295800621128755
238078 22 18339372932658561564
3084891 72 18267586814887007829
338550 245 18044096748673295082
465052 167 17750821950907466337
5309563 4 17112422667031412811
5385378 56 17836657327637742273
568465 68 17346883359850868236
58807428 26 18125171446202422089
5902787 121 18411701031936413884
602551 16 18340484478852778914
9709674 26 18198900490755340437
9795274 37 17684087267904123091

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
8.77
3.8
1.21
5.07
2.12
0.1
2.78
-1.16
-4.3
0.13
1.23
0
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.61

> <PUBCHEM_SHAPE_VOLUME>
236.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$