439186
  -OEChem-10171919263D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.1247   -0.3784   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    0.3057    1.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    1.2964   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -2.1944    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -2.8812   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -2.1228   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    0.7282   -1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -2.1309    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    0.5106    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    3.2878   -1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    2.9850    1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.0593    0.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0246   -1.3204    0.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0183   -0.7970    0.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8068    1.0253   -0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0402   -1.8240    0.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0825   -1.1885   -0.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6762    0.0647   -0.1243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4812   -0.9874    0.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5730    1.0012    0.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9923    0.1670   -0.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0229    2.3327   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    2.1796    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    0.3323    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -1.8581   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.2861    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    0.7066   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -2.2685    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -0.9634   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   -0.2255    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    1.4058   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -0.7572    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -0.1220   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    2.7322    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    2.2108   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    1.8423    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    2.7936    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -2.9820    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -2.4879   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   -1.7532   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    0.1643   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -1.8872    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143    0.4499    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    3.3917   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    2.4236    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439186

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.56
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 14 16 17 18 20 rings
6 3 12 13 15 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0006B39200000001

> <PUBCHEM_MMFF94_ENERGY>
65.6156

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.71

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17765154969274617786
12553582 1 18042406824986597010
12788726 201 18059588996478899897
13140716 1 18194131942995530161
13583140 156 17749114357635621803
14790565 3 18116169916642726316
15420108 30 17477483106295976153
15442244 35 18410577245353395192
16752209 62 18059283293290952931
17492 89 18338518646009225334
18335252 114 18189036622426277293
192875 21 18339079422729644380
200 152 18340762732372175415
21634736 98 18266180711155271990
23184049 59 18191316987075365328
23402539 116 18273491286853959719
23557571 272 17131843031774810753
23559900 14 18201992265997474416
23598291 2 18410013200099274666
2748010 2 16175942689215170235
34934 24 18260543407813181370
474 4 18114185263066039544
5104073 3 18408602556735041066
6992083 37 18337399218675418537
7471813 234 18128525153597324541
74978 22 18334298716049202983
7832392 63 18337118882118015104
84936 182 18051696843231926368
9709674 26 18410298046404221438
9981440 41 17470729278829171312

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
8.59
3.2
1.15
3.26
1.01
0.09
-0.77
-0.78
-0.68
-0.12
-0.65
0.51
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.138

> <PUBCHEM_SHAPE_VOLUME>
231.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$