21159022
  -OEChem-09042108583D

 39 40  0     1  0  0  0  0  0999 V2000
   -2.4964    0.1009   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -0.6547   -0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2263    0.6766    0.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8678   -1.8897    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.8015   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.5091    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    1.7378   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -1.9809    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.0276    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -1.7189   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    1.3405    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    0.3893    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    3.1053   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -0.6884   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -2.7379   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -0.7075   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    0.6958    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -2.7641   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -1.9555    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.2065   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    1.7708   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    0.9646   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -1.4481    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716   -0.7082    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937    0.1666    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    2.3325   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -2.9832    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -1.3004    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    2.1222    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.8150    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -0.0860    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593    0.9996    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    3.8781   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    3.5939   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    2.6866   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -0.6341   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -3.7415   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184   -2.5538   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -2.7295   -1.8635 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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  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 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21159022

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
9
10
5
11
4
2
1
3
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.28
11 0.14
12 0.14
13 0.14
14 -0.29
15 0.14
16 0.1
17 0.1
2 -0.19
26 0.15
3 -0.06
36 0.15
4 0.09
5 0.09
6 0.09
7 -0.19
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 1 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0142DC6E00000006

> <PUBCHEM_MMFF94_ENERGY>
33.9037

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18195526987286335145
12524768 44 18342172215879026955
12654215 9 18264194846841777180
13140716 1 18266739279925475552
13544592 271 18411695504466257522
13897977 150 18338795723091444307
14251711 518 17400645917683972859
14251717 144 18340199804062369551
14761567 1 17468475915409506343
14817 1 15018606765766445962
16945 1 18131063818545082058
17775402 16 18118396242202654797
20201158 50 18412257307520764890
20511035 2 18122333851256107816
20588541 1 18412549790741488778
20645477 70 18337946900631746631
20711985 344 17547010723793164671
20871998 184 17327184750077327057
21501502 16 18048880998168460051
21524375 3 17977941607418901200
22721475 48 18409736131531974625
22802520 49 17696200205281576598
2334 1 17906451378476456657
23402539 116 18268979900251103446
23419403 2 15442066128352440594
23557571 272 17336733523334211586
23559900 14 16398871996712273430
238 59 17976221876976037757
241688 4 18050576140240111376
2748010 2 18194395589568282405
3060560 45 18130496466345531070
5939293 188 18335971021838068936
66348 1 18194398888161097208
81228 2 17619627986382228617
90525 40 17542509787056398612

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.39
3.21
1.15
2.84
0.4
0.13
0.1
0.07
-2.17
0.79
0
-0.21
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.289

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$