2166901
  -OEChem-06181300343D

 40 40  0     0  0  0  0  0  0999 V2000
   -6.4151   -0.2186    0.0047 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    1.6750    1.0869 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317    1.6642   -1.0923 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -0.7295   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -2.9852    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    2.1118   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865   -0.2432    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    0.1078   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443    1.4112   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.3256   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    1.1937   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -0.9970   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098    2.5119    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -1.4053    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.8181    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -2.3721    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -0.0512   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -0.6306    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -1.9848    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.3362   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    1.0548   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153    1.0434   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.5048    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129   -0.4623   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457    2.0350   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    1.9701    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    0.9185   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    0.9134    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    0.5422    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.6868   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -1.5741    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -1.5805   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474    3.1775   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8796    3.0246    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1894    2.3353    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -3.4321    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    0.7336   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -2.7488    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    1.4020   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593   -1.0069    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6 21  2  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2166901

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
27
41
7
5
23
29
42
8
28
39
46
16
2
20
33
34
48
38
30
25
21
3
13
35
37
17
45
36
12
43
44
6
15
40
26
11
4
9
22
19
10
14
18
32
24
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
12 0.28
14 0.09
15 0.63
16 -0.15
17 -0.15
18 0.12
19 -0.15
2 -0.34
20 -0.15
21 0.57
22 1.08
3 -0.34
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.37
5 -0.57
6 -0.57
7 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 donor
4 8 9 10 11 hydrophobe
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0021107500000001

> <PUBCHEM_MMFF94_ENERGY>
39.8934

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114183038072487888
10411042 1 17762337320611243063
10429389 143 17749378244964089173
106641 1 17967537891559272635
11408170 108 12973878204843064089
12760667 363 8862940576403411485
12838862 33 18337938057273660516
13668630 136 11959727170725958484
14251757 52 18408318909401631424
14251764 18 18040714792592073956
14257110 125 18410855464892621002
14428016 86 18412830179703156344
14729087 3 18410854378387389800
15048467 5 18410573972271830498
15183329 4 16200155383185041810
1577012 14 18335977649853438250
15778101 99 18410294748575758498
1768 4 18341341045571412009
19427546 20 18270396221467288007
20281389 69 18187363203955706428
20526848 3 18410577292930546208
20554085 129 17917698116563760034
20621476 66 18336549404426291932
21033648 29 18199738302232422176
21150785 3 16056880238919624372
21298829 104 18412549790726158184
21304304 249 8934998174974262208
21307412 95 12175611885283723173
22224240 67 17894911836987972722
22288116 15 17560227137433258015
270888 7 18409728465616776778
3472631 163 18413393159378483790
4073 2 18260270776449161298
4340502 62 16878231865892596195
465052 167 8646477548863215226
5283384 27 18114172017392375261
543368 44 18341612599289511485
5470011 282 13398629485808472944
59682541 35 18187093862546522153
59682541 52 17346330263549326902
6327066 14 18412261757666208974
636775 72 18341048605775881032
77188 2 17473542452676095774
9980921 7 18041272257519117117

> <PUBCHEM_SHAPE_MULTIPOLES>
408.34
23.17
2.68
0.66
33.04
0.67
0
-23.74
-0.02
0.18
-0.02
-0.4
-0.13
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.166

> <PUBCHEM_SHAPE_VOLUME>
237.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$