146152651
  -OEChem-06142410153D

 39 41  0     0  0  0  0  0  0999 V2000
    4.5629    2.1716    0.0228 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073   -3.0745   -0.1092 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -0.7040    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    2.7222   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973   -0.9490   -1.8743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -1.0955   -0.9534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    1.1077    0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -0.2603    0.9301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -0.2171   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487    1.2544   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822   -0.7444    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    1.7198    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6652   -0.5513   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    1.6683    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173   -1.0998    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    0.8987    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    1.2339   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    0.1942    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -0.1323    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5800   -1.5464    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    0.8818   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.4687    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -1.7911   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808    0.5593   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787   -0.7771   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    1.7945   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    1.5482   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -0.2567    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189   -1.8133    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    1.4695    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    2.8086    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083   -1.0410   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8580    0.5132   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.2232    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    2.1020   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -2.2802    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3452   -1.9427    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    1.3490   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7308   -1.0284   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152651

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 0.09
11 0.09
12 0.3
13 0.2
14 0.72
15 -0.2
16 0.2
17 -0.15
18 0.09
19 0.05
2 -0.19
20 -0.18
21 0.19
22 -0.15
23 0.19
24 -0.15
25 -0.15
3 -0.02
34 0.37
35 0.15
36 0.15
37 0.18
38 0.15
39 0.15
4 -0.57
5 -0.21
6 -0.21
7 -0.73
8 -0.41
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 20 hydrophobe
1 4 acceptor
1 7 donor
1 8 acceptor
5 3 8 16 17 18 rings
6 19 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61CCB00000001

> <PUBCHEM_MMFF94_ENERGY>
31.3966

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12031784768869053490
10299344 5 18131354128749633323
10595046 47 18341895173978693224
11089746 13 12324248265409831382
11524674 6 15913322494612122677
12166972 35 17676490553099710140
12236239 1 18412265025878046529
12516196 113 18413105082673457761
12592606 108 18342453795048192047
12633257 1 16056594400155836477
13167823 11 18342172229164595668
13668630 136 18113337505310032987
13685833 64 18409449198142330595
13878862 14 8574431959517849162
14040221 304 10953731245235018387
14347332 77 18265329517715409864
15183329 4 18272927215455657934
15461852 350 11746944187672307345
15537594 2 18272645770912886055
17134984 74 17603583032421034066
17857418 61 18343014463856592094
18335252 98 18411138044003026456
200 152 18412824668659073256
20028762 73 18341889642013694046
21033648 29 10809925023772939884
21150785 3 17167865274884300654
21267235 1 18410858754373352581
21344244 181 18260270745804206818
22224240 67 11672065238107441589
22393880 68 18042111073390946748
22950370 63 18272646861496832524
23035841 295 17988923388123887301
23522609 53 17915766312465842345
23559900 14 18130489894956150681
23569943 247 17754170886810461978
2838139 119 12829485948210340055
3004659 81 18260543407417529464
34797466 226 17167865296200849564
4015057 19 18261116300600653728
4325135 7 18342457058584845036
439807 62 18412545401042143771
44880568 143 16950279589963725205
46194498 28 17313098709177574533
465052 167 18131069291267107038
5104073 3 17774716477135051328
5283156 175 18413672405024632681
5385378 56 15913058586062429535
54039377 194 18412548695176967695
57483677 66 18343016658505720004
59755656 215 17530966882175940867
6691757 9 16128379316381351311
7495541 125 17632285771164546304
999808 66 18260835921404709627

> <PUBCHEM_SHAPE_MULTIPOLES>
468.28
22.44
2.28
0.95
18.09
0.03
0.16
-14.26
-1.78
-1.58
0.03
1.32
-0.18
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.678

> <PUBCHEM_SHAPE_VOLUME>
260.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
