4767
  -OEChem-04232405463D

 52 54  0     1  0  0  0  0  0999 V2000
    0.1694    2.0672   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    3.7581    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -1.1579    0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    1.3526    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    0.3538    0.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4582    1.6933   -0.5833 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6636    2.0659    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    1.0686   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.8162   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    2.6294   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -2.0003   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -3.0991   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -2.3325    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    2.9055    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    2.1494   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.8334    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    2.7720   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    0.1308    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    2.0694   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    0.7488   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -2.0143    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -2.0089   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -2.8536    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -2.8723   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -3.7169    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -3.7261   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    0.1472    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.7703   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    3.0915    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    1.5530    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    2.1029    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    0.7494   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    0.2964    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.9716   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -0.6949   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -2.8143   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -3.9930   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -3.3587   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -1.5095    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -2.5760    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -3.1974    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    3.8075   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    3.1928    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    0.3737    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    3.8005   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547    2.5505   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    0.2063   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -1.3706   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -2.8470    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -2.8826   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -4.3815    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -4.3986   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  2  0  0  0  0
  9 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4767

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.43
10 0.72
11 -0.28
12 0.14
13 0.14
14 0.42
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.1
28 0.1
3 -0.17
35 0.15
4 -0.19
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.06
50 0.15
51 0.15
52 0.15
6 -0.1
7 0.09
8 0.09
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
3 11 12 13 hydrophobe
3 4 7 8 hydrophobe
6 15 16 17 18 19 20 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0000129F00000001

> <PUBCHEM_MMFF94_ENERGY>
72.8916

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18265899253221280204
107951 10 17385722483427415769
11014199 57 17546447138353862974
11370993 70 18410569565883512621
11513181 2 18273495671615357646
12038231 1 18266181630067393394
12156800 1 15978003538074688695
12422481 6 18193306120528886075
12539773 59 16116869868009055919
12553582 1 17833838539877872087
12838863 1 18049420570863452199
13122387 1 18122911923589138890
13140716 1 18195249923019900784
13402501 40 18267308633664695958
14251757 5 18264510514443405044
14466204 15 18049155575676223826
14725015 67 18120366562723680075
14931854 50 17833277419422699383
16112460 7 18127986199969149104
17093844 170 18411133598421724816
17627616 140 17252595573234834250
19930381 70 18121779431144587885
20621476 13 18340205180897343542
20764821 26 18337956670986097030
22113638 7 18339353050843205991
23559900 14 18411980239502844432
3298306 158 18046617907339622997
474144 1 17317042433916466082
508706 21 18337393849924191638
5309563 4 17326903275080212691
6433294 58 18410858801924311784
9709674 26 18410576214450812213

> <PUBCHEM_SHAPE_MULTIPOLES>
517.46
9.11
5.75
1.17
1.31
2.14
-0.13
-2.59
0.38
0.12
-0.24
0.42
0.64
1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1099.868

> <PUBCHEM_SHAPE_VOLUME>
290.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$