54540324
  -OEChem-10111915033D

 36 37  0     0  0  0  0  0  0999 V2000
    0.1779   -0.4308   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.9814   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -1.1942   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.0383   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -0.5740   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    1.7448    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    0.8149   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.2642    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    1.5889   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    1.1247    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -2.6946    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -1.3896    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    3.2424   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    1.5033    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -0.8905    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    2.6718    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    1.7261    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -3.1023    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -3.1465   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -3.1045   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -2.9854   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -2.8345    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -2.9852    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -0.8040    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -2.0106    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -2.0130   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    3.6189   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    3.6200    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    3.6692    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    1.2476   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    1.2488    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    2.5936   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -0.1285   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.4917   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -1.4915    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54540324

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 0.14
12 0.14
13 0.14
14 0.14
15 0.14
16 0.14
17 0.15
18 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 5 7 9 rings
6 1 2 4 6 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0340382400000001

> <PUBCHEM_MMFF94_ENERGY>
77.3887

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337951298235503077
10967382 1 18266459797808262983
11132069 177 18339073800870369208
11471102 20 18410288155389132383
11680986 33 18192714676913024730
12382932 28 18339638936909461714
13132413 78 18412826854586365380
13140716 1 18049725410129547707
13380535 76 18339641148622745447
13897977 150 18410007711326034901
14178342 30 18340190951628208353
14648413 74 18337110180266639472
14790565 3 17908158581075718728
15196674 1 18410855464671126884
15375462 189 18041277652061214082
15442244 35 18411136965190755568
15536298 74 18343301508978721600
16945 1 18338517555070791911
17804303 29 18412547608945367176
17990270 104 18410574002431592674
193761 8 18194402422850655364
200 152 18059283340709263975
20510252 161 18272373121998925857
20511035 2 18129936913916708900
20588541 1 18339081471660847740
20645477 70 18264761246218615063
21267235 1 18410865360091582799
21501502 16 18338238270664740709
221490 88 18336271261505582459
22721475 48 18410299128798529870
2334 1 17690280834014416099
23366157 5 17969498398048806300
23402539 116 18270670975025427806
23419403 2 16254954015546339936
23463225 33 18336263449202644554
23558518 356 18189336934559257129
23559900 14 18342741802616847172
238 59 17611983215579274253
25 1 18045771296234207501
2748010 2 18267303123242747470
335352 9 18338797814571751749
34934 24 18265888073384439994
350125 39 18265621055347002761
43471831 8 17616527802079529952
5104073 3 18410855473071151904
528886 8 18339073779089590627
53812653 166 18341327799559655968
589210 1 18194402422813673641
7364860 26 18269274745534645064
74978 22 18410292557435347996
7832392 63 18340485565179064713
8809292 202 18333736818368115570
9709674 26 18339363088192611855

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
5.4
3.16
0.62
0.81
0.47
0
-0.44
0
-0.41
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.096

> <PUBCHEM_SHAPE_VOLUME>
174.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$