4064
  -OEChem-05042413583D

 33 32  0     0  0  0  0  0  0999 V2000
   -1.0003    1.2350   -0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -0.2695    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    2.9734    1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -0.5360   -1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    3.2052   -1.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    0.4889    0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -1.0016    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.7091   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.4124    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -0.9098   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -1.8256    1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -1.8903    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -2.5406   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    2.5096   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -0.1421   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.1440   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -2.6976   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    0.3469    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.8947    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   -1.9190   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -0.3486   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -1.3777    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -2.8467    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -1.8917    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.9244    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -2.5166    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -3.5283   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -1.9247   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -2.6652   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    2.7769   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    4.1685   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    0.7968    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.6667    0.2413 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 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  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 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4064

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.28
14 0.78
15 0.78
2 -0.43
3 -0.57
30 0.37
31 0.37
32 0.37
33 0.37
4 -0.57
5 -0.8
6 -0.8
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000FE000000001

> <PUBCHEM_MMFF94_ENERGY>
27.3092

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
14943834 7 17972018259181720051
15490181 7 18047763593664880347
17041 50 18195227040130668559
187816 3 18115020943306217394
20671657 1 17831861253046876714
20711985 344 18411139129865173339
21041028 32 18194419998669318339
21524375 3 17901959538553964728
22620623 9 18060424594939580279
228727 97 18113894987427455082
23402539 116 18339635750007265918
23419403 2 17905576120082024541
23557571 272 18342459287451065806
23558518 356 18188210884139376250
3060560 45 17185025064874756607
3250762 1 17984433944361273383
68419 9 17971732416085788011
68521 5 18410008866492824623
7164475 11 18336253557745710542
7364860 26 17478044321166804075
81228 2 18336559286344167536

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
5.64
3.54
1.21
4.55
4.33
0.14
-3.34
-1.66
-3.75
-0.22
0.05
-0.11
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.824

> <PUBCHEM_SHAPE_VOLUME>
167.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$