17764890
  -OEChem-10101916123D

 32 32  0     0  0  0  0  0  0999 V2000
    2.5535   -0.0520    0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.5436   -0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    0.2492    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    1.7337    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.3085    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    0.5557   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.5785    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -1.6939    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.2309   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    2.2216    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    0.4029    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    0.2681   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -1.9640    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -2.5216    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    2.3123   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    1.6223   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -2.1544   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    2.0488   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    3.3163   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.7698   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278    1.9200    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    1.8623    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    3.3177    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -0.6116    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    1.0919    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    0.6287    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -0.7481   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.3981   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    0.9592   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -2.6188    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -3.6003    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.2599   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17764890

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
13 -0.15
14 -0.15
17 0.15
2 -0.4
3 -0.14
30 0.15
31 0.15
32 0.4
4 0.14
5 -0.14
6 0.14
7 0.08
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 4 9 10 hydrophobe
3 6 11 12 hydrophobe
6 3 5 7 8 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
010F121A00000001

> <PUBCHEM_MMFF94_ENERGY>
47.2314

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 17616817630509337670
11680611 10 17607782191664972266
12423570 1 12233992735529329778
13132413 78 18198913504406585833
13140716 1 18337669844511752033
13380535 21 18048612695772056537
13380535 220 18263368160337541926
13380536 237 17908967043879813945
14617773 55 17697876964713502272
14817 1 9045758474971837689
15852999 172 17692491874767797433
16945 1 18335698317047004315
17775402 16 18191298286761215958
193761 8 18049726522552288362
20082192 1 17682096005201605725
20511035 2 18196932390663939478
20588541 1 18409732815833228162
21501502 16 18121505922889236078
2334 1 18049438446157829859
23402539 116 18270397175334597318
23419403 2 13029312638550799658
23493267 7 17386570124496501448
23559900 14 18054524757997267076
25 1 18262509278790019821
2748010 2 18192989550503928255
3060560 45 18267280111177364599
353137 74 18192438459219104798
4369600 1 18271239426541746226
5084963 1 18338509867448597255
5255222 1 18335696156968767159
528886 8 18410009909932637122
53812653 166 18411695508539477418
63268167 104 18268418062783310803
81228 2 16896793567857977611

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.04
2.63
1.13
1.32
0.26
-0.07
-0.4
-0.56
-1.05
0.21
0.29
-0.57
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.31

> <PUBCHEM_SHAPE_VOLUME>
163.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$