4229821
  -OEChem-12111409013D

 36 38  0     1  0  0  0  0  0999 V2000
   -2.4861    0.7055   -1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.9863    0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -0.9975    0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -0.1386   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    0.4121    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    2.1336   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    0.0807   -1.0457 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9915    0.1642    0.2879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4306   -1.2716   -0.4104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2078    0.9180   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.9077    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    0.0678    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    0.9982    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.0932   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    1.0813    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -0.5013   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787   -1.5008   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    0.8356   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560    0.0050   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -1.9646   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -2.7454    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -2.2955   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    2.0451    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    0.9588    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    1.9399    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    0.6259    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.4667    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293    0.2881   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -1.2188   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591   -1.0329    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -2.1569    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -1.9426   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876   -1.5052    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654    0.9281   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    0.4840   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    1.8427   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4229821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
16
22
7
3
5
19
10
11
9
12
14
18
21
4
6
20
15
17
2
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.45
11 0.28
12 0.56
13 0.28
14 0.56
2 -0.56
3 -0.56
4 -0.56
5 -0.56
6 -0.57
7 0.34
8 0.62
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 12 15 16 hydrophobe
3 14 17 18 hydrophobe
5 1 3 7 9 12 rings
5 4 5 8 13 14 rings
6 2 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00408ABD00000001

> <PUBCHEM_MMFF94_ENERGY>
45.5097

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.203

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18259980496271794643
12011746 2 18334010588874889791
12032990 46 18409167714290978671
12186901 62 17677333796913556222
12403814 3 16950275230613740245
12491281 212 17346611754682526313
13221675 6 18333447651183903947
13581323 91 18412822499346816622
13760787 5 18259707782943854991
14289901 80 12901543524851834924
14943859 89 18187086173705807082
14993402 34 18409165541227203735
15309172 13 18259706696507228075
15775835 57 18187081771359073443
15848702 151 17703513177471893023
16945 1 17603578634379394063
17834072 14 9151166550092474963
17844478 74 17676489423660097053
18186145 218 18060135440302887440
19422 9 18412830170158394207
200 152 13623525770651960425
20281475 54 18343582936726570942
23402539 116 18412537687507577804
23419403 2 11726078102101901449
23493267 7 17313944096022013969
23559900 14 18412266160450538948
2748010 2 18120363513191385129
296302 2 17989490744697949548
3286 77 17989198244192023914
474 4 16227185893043627028
4990 188 18131633370032204999
69090 78 17632007641561196775
74978 22 17988921227528640010
81228 2 17901938969998379915

> <PUBCHEM_SHAPE_MULTIPOLES>
335.22
7.32
1.61
1.13
0.08
0.12
0.06
0.07
-0.64
-0.09
0.14
-0.14
-0.21
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.518

> <PUBCHEM_SHAPE_VOLUME>
186.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
