180541
  -OEChem-12282222013D

 32 35  0     0  0  0  0  0  0999 V2000
   -0.1634    0.3847   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.1006   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -0.5228   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    1.7765   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -0.0268   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.4924   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.8069    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.8983   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    2.2411   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -2.3765   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.9312   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    2.6606    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    1.3451   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    2.1824    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -1.9570   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.3109    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -1.0610    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833   -1.3417    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.6448   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    3.3072   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -3.4514   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418   -0.4085   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -1.8102   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    1.7353   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    3.7354    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    2.8994    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -3.0230   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    0.9900    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181   -1.4330    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371   -1.8999    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644   -1.9799    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -0.4677    1.6074 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  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180541

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.15
20 0.15
21 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0002C13D00000001

> <PUBCHEM_MMFF94_ENERGY>
60.9882

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18339079268111289358
10967382 1 18267019638342667996
11132069 177 18267576906202010848
11471102 20 18410850005883686463
11578080 2 17273100641144561889
11680986 33 18192433197599246203
12032990 46 18410578366060550950
12403259 226 18410006632861839221
12553582 1 18340483460565903614
13140716 1 17978787140550835472
13221675 6 18411134748998401230
13862211 1 18411411822103404694
14178342 30 18196647406725692488
14223421 5 18408885139886873833
14787075 74 17969229004203176330
14790565 3 17038118766822571453
15196674 1 18411135801597496708
15536298 74 18272086102192775976
16945 1 18339356486785277140
193761 8 17906730658909599286
19591789 44 18411420579251596910
200 152 18130776868234083989
20028762 73 18058167400748341399
20510252 161 18272367542762477296
20559304 39 18409730702957127932
20645477 70 18263913501362886559
20739085 24 18191329219738622169
20905425 154 18125439713848735854
21029758 27 18334863826423785396
21267235 1 18410863148531487582
21501502 16 18338518538681775132
221490 88 18408326587679335315
22182313 1 18338500989640764524
23184049 59 18341901839319264427
2334 1 18411416168198370932
23402539 116 18270949172778626350
23463225 33 18409728426619030404
23559900 14 17981880840566519510
2748010 2 18339917104587300556
335352 9 18051128086271023172
34934 24 18121771738504940741
350125 39 18410579495621398353
5104073 3 18339357466375353648
54173680 148 17906171746325857826
7364860 26 18269833275929711128
8809292 202 18261959527012785579
9709674 26 18411420574766771126

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
6.16
2.96
0.7
1.86
0.75
-0.05
-2.14
-0.8
-0.33
-0.01
0.28
-0.09
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.798

> <PUBCHEM_SHAPE_VOLUME>
175.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$