2576
  -OEChem-04242404383D

 42 41  0     1  0  0  0  0  0999 V2000
    0.7138   -0.3398    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    1.4456    0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.0155    1.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    2.6525   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.1975   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    3.6255    0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.9350    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5139   -2.1605   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.6056    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    0.2875   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.2006    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -3.4877    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -4.6246   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.0362    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5421   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    2.5777   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    2.0514    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -0.0053   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -1.9396   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -2.2964   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.2713    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -1.4419    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.5039   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.0549   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -0.3169    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -2.0043    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -1.4838    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -3.4114    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -3.7474    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -4.4280   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -4.7601   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -5.5630   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.0797    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.1672   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782    2.5663   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    2.4358    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.3224    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.4222   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -1.0931   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2218   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    3.5137    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    4.5436    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2576

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.28
14 0.78
15 0.3
16 0.78
2 -0.43
3 -0.57
34 0.37
4 -0.57
41 0.37
42 0.37
5 -0.73
6 -0.8
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 15 17 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000A1000000001

> <PUBCHEM_MMFF94_ENERGY>
27.8481

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18337118981224172130
10803635 8 18340500980486876414
11045515 52 17758386757782470575
12173636 292 18410852148750646413
12500047 106 18412262818433382190
12788726 201 18190445229226959115
14251751 93 18409168839978897414
14508225 48 17838325638294256407
15534591 1 18040436568372921696
1741750 31 18336542716339591312
18186145 218 18130801096276456322
18785283 64 17905333918528679403
20600515 1 17840330013911320199
20645477 56 18412271648580103136
21524375 3 18046046191236351641
22182937 141 18336553732925879041
23419403 2 17268956448464036479
23557571 272 18052802926122183656
23559900 14 18130791132268944626
23598291 2 17895461545378054586
3057174 1 18124019153267988823
458136 41 18053106112454156513
531348 171 18336274492223121126
57210444 14 18269563732192807342
6049 1 17916862572881697400
7615 1 17677868250217742202
81228 2 17983561185985479171

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
7.97
4.73
1.27
14.35
1.24
-0.13
-3.26
1.58
-7.09
1.77
-0.1
0.03
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.351

> <PUBCHEM_SHAPE_VOLUME>
206.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$