5322246
  -OEChem-04252423123D

 27 28  0     0  0  0  0  0  0999 V2000
    0.6983   -2.0604   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603    1.2221   -0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -3.6457   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    0.9121    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.1231    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    0.2795    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    1.4784   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.7052   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -1.4191    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    1.6036    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.5081   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -0.4088   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -2.4696   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    1.9163    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    0.9117   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    0.4462    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    1.7070    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.9507   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    0.6749   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -1.7502    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    2.4265    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    3.3464    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328    2.0634    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    2.9051   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -1.1996   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    2.9529    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    2.1823   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5322246

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
12 -0.15
13 0.71
14 -0.15
15 0.08
2 -0.53
20 0.15
21 0.15
25 0.15
26 0.15
27 0.45
3 -0.57
4 0.14
5 -0.17
6 0.03
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 2 donor
1 3 acceptor
6 1 5 6 8 9 13 rings
6 6 8 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0051360600000001

> <PUBCHEM_MMFF94_ENERGY>
39.5975

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265331699210493863
10608611 8 18197779019155387712
10693767 8 17626657207532751943
10967382 1 18194966231797503464
11206711 2 18196939000555285270
11471102 20 18122058711377653821
12138202 97 18410858793165253940
12500047 106 18411415142033899328
12654215 9 18047470032692383629
12730499 353 18264493880520837905
13140716 1 18266184937176510979
13380535 76 18411979143837154443
14817 1 8803655935883681771
15279308 100 18410298012291876772
16945 1 18195244648926440898
17134986 127 18336546019111322229
18186145 218 18271817765320882041
18219364 16 18338532845513393609
20645477 70 18048027477183566293
20820808 20 18267861684024539393
21499 59 18337948987769957861
21524375 3 18260542308185450609
21639500 275 18193544572364719125
2334 1 18411985758108214203
23402539 116 18126842927088554767
23402655 69 18271236106996737573
23559900 14 18201167616025480268
238 59 17394410677922615397
25 1 18265331712095759453
2748010 2 18339378378191627107
298252 57 18335419049794442505
3060560 45 18267018349852362709
3071541 12 17979641126141516977
3091708 16 9195502161880874139
7364860 26 17978789013246220939
81228 2 17906445885651037891
8272917 22 18052821343448656213
84936 182 17985536763272129457

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
5.36
3.33
0.7
0.88
2.82
0.01
-5.21
-0.84
1.13
-0.25
0.2
-0.1
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.357

> <PUBCHEM_SHAPE_VOLUME>
162.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$