5363231
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.5377   -1.5029   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -0.4297    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    1.0472    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.4943   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -0.7808   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.3381    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    0.7659    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    0.4456   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.2761   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    0.5745    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -0.5997    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    1.2496    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    1.6779    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    2.5614   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    1.4058   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.7212   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -0.1081   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -1.8034   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -0.9900    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -1.5156    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -2.3307    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.5810    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    0.6439   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    0.4577    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    1.6305    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    0.2611   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363231

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
11
3
14
5
7
1
16
15
6
8
4
13
10
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.06
22 0.15
23 0.15
4 0.14
7 -0.29
8 -0.14
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
4 2 3 4 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0051D61F0000000B

>  <PUBCHEM_MMFF94_ENERGY>
19.6479

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.561

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18113051632080881462
12932764 1 18186232918502236669
14144814 61 18410571760806927809
14252887 29 18272938223604153698
14325111 11 18340204193286824409
15775835 57 18187366519137916778
17990270 104 18342738563146109950
20201158 50 18334007289654412098
20279233 1 18114165454655862245
20645477 70 18341325673809430983
20711983 138 17916590829905363370
20711985 344 17982454797840554124
20871998 22 18200314299811035654
21028194 46 7925910395897469372
23552423 10 18260828258417967381
3248919 1 18131340930056656877
449060 23 18343305834000128966

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.62
1.5
0.93
3
0.07
-0.09
0.93
-0.09
-0.29
0.1
-0.51
0.14
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
368.304

>  <PUBCHEM_SHAPE_VOLUME>
126.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
