5321047
  -OEChem-09272321073D

 24 24  0     0  0  0  0  0  0999 V2000
    4.1973    0.8335    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -0.3240   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419   -1.4033   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -0.8743   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    0.4902    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -0.3455   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.7560    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4228   -0.9253    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355   -0.7924    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065    0.6660   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    0.3650   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728    0.4433   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    0.5959   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.5149   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -2.4442   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860   -1.4193   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    1.3118    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -1.3234   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.7482    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9225    0.0289   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7233   -1.6333   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7754   -1.3039    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725   -1.7036    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    1.2787   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  3  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  3  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5321047

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.28
10 -0.06
11 -0.09
12 -0.06
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.09
23 0.15
24 0.15
3 -0.15
4 -0.15
5 -0.01
6 -0.11
7 -0.09
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0051315700000001

> <PUBCHEM_MMFF94_ENERGY>
6.8475

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13901908907780486338
11287383 113 18334013903930376040
117890 112 9655575214558719975
12091667 2 17313105233770894973
12714333 28 12179845004949913925
13288520 33 18407760344593721893
13533116 47 13182752402843228068
13668630 136 18113338618060185363
13685833 64 18409732872284695739
13885169 127 18410292481360520973
13964095 4 17748820801385275949
13968360 50 14418124110878787129
14123238 8 18334295357390013229
14123256 10 16588022416508805275
1420 363 18412547608866265431
14251718 22 18259703397977528337
14251732 16 18412262869588017193
14251764 18 17846779642030300807
14251764 46 18410854360616534027
14350574 20 18333168379995012045
14729087 3 9079117739621610375
15048467 5 9367345929571411503
15501527 16 9655576314613640733
15690457 1 17988357166176033367
15716309 27 18130787867661263527
17834072 33 18342737437743430452
17834076 25 10159699092997753805
17844677 252 18410579470083865565
18006028 8 18131348618818490433
20281389 69 10952055546126848075
20645477 70 18337953373195460422
20767249 213 8862943879660555959
21130983 4 11312054365958737243
21150785 3 17240206551100744446
21267235 1 18202287966433279454
212847 35 8430308039968262934
220451 1 15051729785291683620
22224240 67 15339115745814997229
22896161 15 18409730694161393533
23035841 295 18410292515129337819
23402539 116 18260827077697736493
23536379 177 18411982434225435937
23559900 14 18188206636980872033
246663 6 17561371660613629726
351380 3 18413665812371237119
42788 4 18410573972388089429
465052 167 18202566163980762790
57483677 66 18409164402913391435
59682541 35 18341323483803391248
59755656 520 11527945639142799677
8209 1 18186519908000645029

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
19.15
1.13
0.61
17.62
0.21
0
6.37
0.34
-0.32
0
0.03
0.01
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.37

> <PUBCHEM_SHAPE_VOLUME>
162.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$