5283366
  -OEChem-09042104413D

 41 40  0     0  0  0  0  0  0999 V2000
    8.3356    0.8755   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    0.3041    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -0.5441   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459   -0.3374   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.1079    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    0.4769    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -0.7574   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991   -0.1637   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.0878    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5155    0.6818    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665   -0.9329    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8084    0.0369   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -0.2650    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608   -0.0274   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    0.6326    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297    1.2880   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    0.4781    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -0.6798   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.5402    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -1.3396    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -0.4690   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    0.2647    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    1.0951   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325    0.6078    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    1.4794   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   -0.9345   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -1.7358    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782   -1.1491    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -0.3352   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    0.1156    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    0.8850   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4272    1.6798   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    0.8122    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -1.1730   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -1.8878    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9405   -0.9535    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8141   -0.0736   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6664    0.6548    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203    0.0153    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293   -0.2969   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    0.8959    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283366

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.14
13 -0.29
14 -0.14
15 0.5
39 0.15
40 0.15
41 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509E2600000001

> <PUBCHEM_MMFF94_ENERGY>
-1.2995

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17022624190827310777
10968037 39 18343300366944526335
11315181 36 18411984659751497577
11638347 137 15068334597879750072
12091667 2 17632857521890760203
13073987 5 15502642750779601334
14123256 10 18343864415977104248
14251764 18 18343018878813856185
14251764 46 13912323482303746601
14428016 248 18408893940064503477
14729087 3 16877937214367301077
155225 1 18261394490824084156
15690457 1 8286199435655441032
17834076 25 18341894086549769755
18006028 8 9079115557314123746
20621476 8 11671782659276351443
20735858 18 13767925719713152840
21095086 128 13614518559050576381
21130983 4 18333733520349936824
21150785 3 17775004591592909733
22224240 67 16950282914088972570
23035841 295 8358253748723132361
23521765 1 18341894090839332331
246663 6 12751239211698487573
28498 318 11167946852894428816
33532 11 11023832760399665748
33684 2 17917711292826552006
4325135 7 18343302569566651028
59682541 35 17313107475073858745
67123 10 18408040723989833583
8209 1 18202563977863384315

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
28.56
0.86
0.69
6.1
0.02
0
-6.82
-2.7
-0.44
-0.01
-0.2
-0.01
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.927

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$