146149750
  -OEChem-06142410133D

 42 43  0     1  0  0  0  0  0999 V2000
   -4.8055   -0.5609    0.9277 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    0.7896   -0.7609 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -1.3633   -1.0825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -0.1049   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    1.4193   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -1.0859    1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -2.1449    0.9087 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -2.6949   -0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -1.7745   -0.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    1.2674    1.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -1.3566    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -1.2304    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -0.2332   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -1.5757   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   -0.3354   -0.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9108    0.9362    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.7148   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.4510    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    0.8028    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960   -0.3740   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203    2.0187   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    2.3673    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    2.2715    1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    3.2219    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    2.9057   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -0.2130    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.8868    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -0.5864   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.1137   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.9179   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.6046   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -1.9748    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -2.4912   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    0.5910    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    1.3268    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -2.0573   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -0.1051   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    2.8632    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.6189    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    3.9498    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    3.7724   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    3.6925   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 21 25  3  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149750

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
10 -0.57
11 0.23
12 0.09
13 0.09
14 0.06
15 0.46
16 0.2
17 0.3
18 0.57
19 0.3
2 -0.34
20 1.02
21 -0.2
22 -0.04
23 0.08
24 0.18
25 -0.18
3 -0.34
36 0.37
37 0.4
38 0.15
4 -0.68
42 0.18
5 -0.28
6 -0.57
7 -0.21
8 -0.21
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 25 hydrophobe
1 4 acceptor
1 4 donor
1 6 acceptor
1 9 donor
5 5 10 19 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B6117600000001

> <PUBCHEM_MMFF94_ENERGY>
23.6624

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18267580208762823077
10670039 82 18341343184876296126
10906281 52 17987525810715201681
11135609 187 18335983189623336908
12166972 35 17968098594749205406
12403260 363 18339075965845486658
12788726 201 17989213628897176104
13560911 43 17968087587444188992
14142880 1 17842557349723046265
14394314 77 18341901804886582761
14787075 74 18335135418876167051
14790565 3 18268433443140702513
14840074 17 18060143162770208477
14931854 50 18340494451968021868
15183329 4 18410023118223065142
15575132 122 18412548686892923253
15840311 113 18188214179006975077
15927050 60 17624126505152750773
17349148 13 18115025195455657266
17492 54 18410854395002932057
21033648 29 16588021295105759398
21623110 236 18409173207411881456
21857420 4 15186777481546417078
23352939 185 18131913771382974097
23402539 116 18201144461107876647
23419403 2 17751947910769407713
23559900 14 17700409178890238086
245318 6 17751378376663244524
312423 11 18341614759658028890
3729539 64 18335416915380663237
474 4 18113901589588423090
6036956 94 18118134790649653316

> <PUBCHEM_SHAPE_MULTIPOLES>
455.14
12.7
3.42
1.3
8.6
1.55
-0.02
1.32
-3.63
3.54
0.29
-0.51
0.33
-2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.39

> <PUBCHEM_SHAPE_VOLUME>
261.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
