80048
  -OEChem-04242414373D

 39 39  0     1  0  0  0  0  0999 V2000
    1.1800    1.0409   -0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0209    1.9852    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.4285   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    1.5510   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.4799   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.1258   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -0.7994   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.3070   -1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    1.3814    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -2.2317    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -2.4313   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -0.2734    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    1.2713    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    0.6732    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.6915    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    3.0143   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    2.0289    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    1.6491   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    2.2601   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -1.0183   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.8551    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.3653   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.7282   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340    1.0361   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    1.7534    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -2.8466    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -1.5572    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -2.9111    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -1.8870   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -3.0362   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -3.1281   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    1.5405    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    0.9122    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    0.1384   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231    1.1164    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    1.4693   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -1.7618    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -2.3369   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213   -2.0882    1.3011 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  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 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>
80048

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
12 -0.28
13 -0.3
14 0.14
15 0.14
21 0.15
25 0.15
3 -0.28
32 0.15
33 0.15
4 0.14
5 0.14
6 -0.14
7 -0.15
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
3 12 14 15 hydrophobe
3 5 10 11 hydrophobe
6 1 2 3 4 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000138B000000001

> <PUBCHEM_MMFF94_ENERGY>
37.9605

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18341898519393693743
11067466 332 18263372532392637980
11578080 2 16880459390883264966
12382932 28 18410006680496947841
12423570 1 9169016945391732286
12932764 1 17988655133246359381
13140716 1 18409732820713771267
14178342 30 18339923843855094915
14817 1 14975687690295802902
161256 15 18339925917918246652
16945 1 18188751951139049844
20511035 2 18267860597239610141
20559304 39 18130794404058104075
20600515 1 17329698826690924862
20645476 183 17244997282488153292
20645477 70 18411418406573021927
20871998 22 18125443012183301822
21501502 16 18339084761527064913
21730867 7 18341893008544555648
2334 1 18337115652492817743
23419403 2 17903039310865469668
23552423 10 18186812369820177591
23557571 272 17624987036812396350
2748010 2 18264481802418414245
298252 57 17538027014126503380
394222 165 17243586583052700756
495365 180 17988066825753482857
53812653 166 18271526493544913873
568465 68 18052828232159058961
58554843 112 18410854373559562218
7364860 26 18202284675797461510
81228 2 16833468312431897458

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.96
2.61
1.34
5.37
0.95
-0.01
0.39
1.08
-1.39
-0.08
-1.22
-0.11
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.153

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$