22235151
  -OEChem-10261500163D

 33 33  0     1  0  0  0  0  0999 V2000
   -0.0412   -0.5663    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -0.5107   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    0.4042   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -1.1784    0.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1379   -0.9171    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.2301    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.6678    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -2.6161   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    1.3127   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    1.0366    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -0.8575   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590    1.6756    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -0.2184   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    1.0482   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    0.9494   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -1.1730    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.0006    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -0.6116    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    0.3962    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.3644    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -2.6478   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -3.2352    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -3.0720    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210    1.5439   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341    2.2364    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    1.5367    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -1.8431   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    2.6620    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665   -0.7065   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    1.5459   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110    0.2141   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    1.8626   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    1.1584   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22235151

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.28
2 -0.56
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
4 0.56
5 0.42
6 -0.14
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 6 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0153480F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.0461

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18187369835195456748
12251169 10 11097857371990955547
12507557 5 17386010610596324021
12596602 18 13695589953423448132
13288520 33 10519989266009802713
13675066 3 14056714625911985227
13740256 8 10159694703324867028
14123255 352 18187085074463295612
14252887 29 11674867871703150216
17780758 139 11169904004966382660
17834072 8 18341339942212852164
18186145 218 17823420396986122043
20300324 65 17989207057723625161
20325693 3 16630527324151657753
20374829 77 11815898946452417289
20612939 158 18338517426628357702
20645477 56 18260267443495678867
20871999 31 17917698129179181567
21499 59 18409727365620034243
2255824 54 18194960738693471059
23402539 116 18273214214366719204
23402655 69 18272932691475266784
23557571 272 18270406104429252135
23559900 14 17843389692404272259
328317 168 18335136496907436681
351380 180 18271805748387555200
351380 3 10807939258391717020
3545911 37 18410294718188850819
42 15 7925910396060837239
4325135 7 18334576880576786775
474 4 18187365436879816297
5924683 9 13984956168310508921

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
12.14
1.9
0.92
11.62
0.8
0.03
-6.89
3.63
0.3
-0.06
-0.46
-0.04
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.743

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
