66475
  -OEChem-03262313203D

 40 46  0     0  0  0  0  0  0999 V2000
   -5.6589    2.2999   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589    2.3000    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588   -2.3000    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587   -2.3000   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597    0.0000    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    0.0000    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.0000   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.0000   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    1.2297   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    1.2297   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.2296   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -1.2296   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    0.0000   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    0.0000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    1.2154   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    1.2153    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -1.2154    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.2154   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    2.4204   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    2.4204    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -2.4204    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -2.4204   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    2.4209   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.4209    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -2.4210    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -2.4209   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401    1.2404   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    1.2404    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -1.2404    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -1.2404   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.4000   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    3.4000    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -3.4000    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -3.4000   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    3.3742   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    3.3741    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -3.3742    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -3.3742   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6760    0.0001    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760   -0.0001    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  2  0  0  0  0
  2 28  2  0  0  0  0
  3 29  2  0  0  0  0
  4 30  2  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
  5 39  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 27  1  0  0  0  0
 16 24  1  0  0  0  0
 16 28  1  0  0  0  0
 17 25  2  0  0  0  0
 17 29  1  0  0  0  0
 18 26  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 24  2  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  0  0  0  0
 22 26  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66475

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
15 0.09
16 0.09
17 0.09
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.54
28 0.54
29 0.54
3 -0.57
30 0.54
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.37
5 -0.49
6 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 13 15 17 27 29 rings
6 6 14 16 18 28 30 rings
6 7 11 13 17 21 25 rings
6 7 8 9 10 11 12 rings
6 7 9 13 15 19 23 rings
6 8 10 14 16 20 24 rings
6 8 12 14 18 22 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000103AB00000001

> <PUBCHEM_MMFF94_ENERGY>
112.4869

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.217

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339363075201903095
10675989 125 15956944158071793701
10967382 1 18410575106153863077
1100329 8 17473825022140219593
11135609 12 17823433754465976667
11513181 2 18130788932381163431
11578080 2 16986856068495950466
11756154 67 17689998939081372758
11963148 33 18192987347265957138
12107183 9 17762055445536572097
12788726 201 17560808679904919321
13140716 1 18410574032396091641
13402501 40 18410855460128161796
14341114 176 18410016532766796192
14394314 77 18413395340758724825
14790565 3 18410578383198105156
15196674 1 18410573985151451136
15320467 1 15744724867293055278
15927050 60 17333652072977004404
17492 89 18411138004695017939
1813 80 17167860876721992436
18681886 176 18341608239939845842
19591789 44 18410855460128181285
20028762 73 18272647956656185686
20721686 56 18335985358338747906
21033648 29 17631431432827682658
21057603 40 16916797232221642774
21133410 171 17331901500116369198
21236236 1 18411982476742332133
21267235 1 18410863161005036710
21279426 13 18410573955086680468
21421861 104 17968647217060999138
21857420 4 12920906654862262165
23227448 37 18412824689912311903
23559900 14 18412537721556566897
3004659 81 18334014974199912166
335352 9 18410855412883521981
338550 245 18334580169772662516
34934 24 18410853265399945003
350125 39 18410856559655834688
3633792 109 18267013974141252013
3680242 22 18262233314304167402
4073 2 18114186375199052858
4144715 1 18335995219868853355
4214541 1 18410856547029337189
460360 51 18266484077284754683
5104073 3 18410573980856484736
5265222 85 17620471746590397512
5776283 40 17906742745755646768
59755656 215 18410858771996340244
9709674 26 18409171046985211834

> <PUBCHEM_SHAPE_MULTIPOLES>
583.95
13.17
3.42
0.6
0
0
0
0
-0.01
0
0
0
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1396.973

> <PUBCHEM_SHAPE_VOLUME>
286.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$