5368491
  -OEChem-10261502383D

 35 35  0     0  0  0  0  0  0999 V2000
   -1.3858   -3.5054    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -0.0362   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    1.0417    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.5574    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    1.5408   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -1.6101   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.8873   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -1.4739   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    2.5886    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.2966   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    0.7187   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.2095    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.8395   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    0.9113    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    1.9359    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.8549   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    0.3742   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.8826    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    0.6351    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -0.9888    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.2929    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.9702   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    0.7014   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.6931   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -3.6070   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -2.2763   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    3.4570    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    2.1792    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712    2.9326   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.6568   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -1.0004    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -3.7020    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    2.6375   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.9864    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    2.8086    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  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
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5368491

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
13
7
19
29
27
24
28
26
9
30
12
10
5
23
22
17
8
14
6
2
20
3
21
16
11
4
25
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.03
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
26 0.15
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
35 0.15
4 0.14
6 -0.28
7 0.42
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 9 hydrophobe
5 2 3 4 5 6 hydrophobe
6 10 11 12 13 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051EAAB00000001

> <PUBCHEM_MMFF94_ENERGY>
24.7997

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18409166627621931483
12403259 327 16371018381718662505
12788726 201 17974009749722920235
13764800 53 18127984193918682602
13955234 65 17977390435094234307
13965767 371 18188477021850987668
14123255 52 18412545409785260461
14252887 29 7853273342020017189
15342168 16 18408325475779119957
15342816 4 9223223074520191577
15422964 175 9006763251415636895
15885798 251 8935000374054941975
17134986 127 18339931428234726031
1741750 31 18341332279126104059
17834072 32 18411419552670237936
1798214 55 18412829066568622557
18186145 218 18130520638610993165
20871998 22 8502362326480582711
21524375 3 18341608188025919047
23532345 1 18194124015330180057
23557571 272 18129103505604006376
23558518 356 18262516004361594058
23590187 173 18272365322285795841
3060560 45 18125443003640937887
43658 37 18342736291472543469
474 4 18338238142232544201
49207404 50 18189634790725981113
6333272 397 18409450280447643971
633830 44 18201157633862030093
7364860 26 17909828734995564519
7808743 9 18265340688577862860
7832392 63 18335420218468645300
84936 182 18129380389213432633
94968 8 9727338143570013237
960060 61 11527650974189453041

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.84
3.39
1.06
6.94
2.4
0
-8.92
1
2.13
0.04
-0.71
-0.16
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.512

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
