18598146
 OpenBabel05082101323D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.3465    0.6785    0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.5546    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -0.4706    0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2636   -0.9901    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -0.0282   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -0.5974    0.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -0.2919    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -0.8055   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   -1.4710   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    0.5016   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -0.5965   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    0.6609    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    1.8555   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -0.8306    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -2.0699    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -0.1790   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.0498   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -1.5332    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -0.6474    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.7659    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -0.5352   -2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -1.8740   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -2.2206   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -2.0070    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619    0.5462    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    0.2691   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -0.3736   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858   -1.0401   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    1.9238   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    2.6114   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    2.1881    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  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  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18598146

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
6
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
12 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
5 1 3 9 11 12 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
011BC90200000007

>  <PUBCHEM_MMFF94_ENERGY>
29.8298

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409448068144217973
11031198 65 18412270548994557406
11132069 177 16877942741647312711
11206711 2 15410899518091230417
11715629 250 18410285904604989581
12382932 28 16298109778517706033
12491281 212 18267875994850288305
12932764 1 18341342131744430623
13380536 243 16845567608502842469
13571099 52 18260543428855358250
13764800 53 17604163561854718065
13839132 238 18187649076556876461
14993402 34 16988849379807968868
15219456 202 18335144189215034290
15279308 16 18334861657602476904
15310529 11 18272649056446647239
15775835 57 18131354141228418349
16945 1 17969235575550312987
18186145 218 18339368473975631687
18619055 16 17632294553618214318
20361792 2 13973957710299850057
20645464 45 17822008735107775491
20645476 183 17489866072261402023
20653085 51 18341899541485224865
22802520 49 18263936444397602081
23235685 24 17240204309291404447
23402539 116 18042114530902877867
25 1 18336551508047689458
2748010 2 15576380338761625831
276578 36 16878510016400647313
305870 269 17895465925970116931
3248919 1 17458631141581335046
369184 2 18412267250470444339
5084963 1 17274539824033389835
528886 8 18201994447698507014
63268167 104 17989211460017364520
81228 2 16807310230437768163

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.34
1.48
1.17
0.22
0.45
0.08
2.15
-0.39
0.1
0.04
-0.26
-0.27
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
525.13

>  <PUBCHEM_SHAPE_VOLUME>
147.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
