15172
 OpenBabel05082101303D

 23 23  0  0  1  0  0  0  0  0999 V2000
    3.7662   -1.0681   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135   -0.1051    0.3853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7430    0.2104   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -0.4139    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.4643   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    1.2888   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.0966   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    1.2830   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -1.3374   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    1.0424   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.2678   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -0.1892    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -1.3981    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    1.4599   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    1.3952   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    1.4635   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    2.0796    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -1.9588   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    2.3098   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -2.3573   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    1.8750   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -0.4552   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.9423   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  3  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15172

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 0.42
20 0.15
21 0.15
22 0.15
23 0.4
3 0.03
4 -0.29
5 -0.18
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 3 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00003B4400000003

>  <PUBCHEM_MMFF94_ENERGY>
27.3074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412258437155549848
11062470 55 17967247615587949589
12032990 46 18410579508759163611
12932764 1 17530956956527267136
13024252 1 15646771185262533361
13296908 3 18411419526989461858
14144814 61 18334009484408853224
14325111 11 18410572885761266120
15669948 3 18341042020883588623
18186145 218 17894627054590784990
190213 19 18040714779195508052
19422 9 18410014342518111066
20201158 50 18202002101224837518
20279233 1 17489583468008933286
20528008 55 18412256259627924397
20645464 45 18060425690177300295
20645477 70 18201720618011795910
20871998 184 18200315549562616671
23402539 116 18059847360431405813
23463225 33 18336542720761074474
23552423 10 18115304613131905345
23559900 14 18342452613388288378
3248919 1 18342447136872521144
7364860 26 18196372739346212832
93112 12 18411139121607197118

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.83
1.42
0.65
3.59
0.05
0.01
-0.12
-0.33
-0.24
-0.07
0.1
-0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
449.287

>  <PUBCHEM_SHAPE_VOLUME>
129

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
