54679649
  -OEChem-05032416403D

 32 35  0     0  0  0  0  0  0999 V2000
   -3.2877    1.6648   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -2.5096    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -1.0818    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -0.5291    0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.8431   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    1.3514   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -0.9343    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.2276   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    1.6196   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -1.2910    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    0.8611   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -0.4955    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    2.7509   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    3.0067   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -2.2130    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.0998   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    3.5627   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -2.3098    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -1.1712    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -1.2488    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -2.2035   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    3.2030   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    3.6718   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -3.1153    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.9812   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    4.6435   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -3.2913    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -1.2684    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    1.0985    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -3.2302   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -2.0428   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072   -2.0365   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679649

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 0.56
11 0.05
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.49
21 0.06
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 0.29
5 -0.15
7 -0.15
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0342586100000001

> <PUBCHEM_MMFF94_ENERGY>
60.4053

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.833

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17907550569206279986
10411042 1 18410292497306331954
10616163 171 18195247715707429862
10967382 1 18266178520748317992
1100329 8 18339083687906820273
11578080 2 17559652066961061313
12553582 1 18410856581368229982
13009979 54 17916883420558298835
13140716 1 18338517409063081201
13583140 156 14261058827601050014
138480 1 14807693849585170444
14787075 74 18187931715955099010
14790565 3 17688600780432648292
15042514 8 18121220870373638034
15196674 1 18410012113255926642
15442244 35 18412266172465126201
16087824 20 18194121807717626533
16945 1 18193839473045031053
17357779 13 18262501663559829303
19591789 44 18410013230142868786
20510252 161 17982445993463487704
20645477 70 18046894146729964047
20739085 24 18191331410108568241
21029758 11 18410568500520425215
21029758 27 18335430079170062463
21267235 1 18410303497076169218
221490 88 18263367047946351851
22182313 1 18263060249958950397
2255824 54 18122909990832652844
23184049 29 18338235942987534710
2334 1 18410293596833134369
23366157 5 18042122231758302988
23402539 116 18341604893791394806
23559900 14 18267857457497041312
2748010 2 18338787940510749997
3091708 16 9210390653059198752
335352 9 18266459798146126861
34934 24 18265044747833989080
350125 39 18409736175104399537
352729 6 17834954170539047932
5104073 3 18338796719866879162
54173680 148 18122063100791622960
7364860 26 18195245739895704208
84936 182 17553768751865417665
9709674 26 18336827623069141267

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
6.8
3.79
0.69
0.39
2.3
0.03
-4.94
-0.08
-0.12
0.25
0.33
-0.15
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.067

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$