6435914
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.1972   -2.7316    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    1.4766   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -0.0220   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    2.1450    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    2.0240   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.8467    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -0.3895   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -0.3397   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.0136    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -2.2912    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    0.0943   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    0.4202    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    0.4742   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    1.7010   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.4460   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    3.1849    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    1.6472    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    2.2103    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    1.5483   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    3.1021   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    1.8559    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.6329   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -0.0582    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -2.9482    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    0.1364   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    0.7145    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184    0.8117   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435914

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 -0.15
12 -0.15
13 -0.15
15 0.15
2 0.14
22 0.15
23 0.15
24 0.06
25 0.15
26 0.15
27 0.15
3 -0.29
6 -0.01
7 0.03
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0062344A00000002

>  <PUBCHEM_MMFF94_ENERGY>
37.7377

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335982055819691750
10857977 72 16370734742283578069
11031198 65 18335988639788447573
12326174 3 18341905051817626054
13898156 1 17632853110004662583
14817 1 9603027702551758560
15219456 202 17967535666265065977
15309172 13 18116998986209680108
15775835 57 18272657891115539805
16945 1 18408606924500184022
17357990 137 17559975228810783273
18186145 218 18339935925598527244
18380122 1 17749967668494360331
20361792 2 18052532166931043110
20645464 45 17240479217358032505
20645476 183 17989200465249266239
21061003 4 17972606480553749755
21524375 3 18197781200845371092
21639500 275 18410001156836624213
21947302 44 17968643956843126137
22112679 90 17560520603473212161
22802520 49 17896597284812275229
228727 97 17774723181383573897
23388829 49 18199463264799693154
23419403 2 17391682927012880842
23552423 10 18272640264717144751
23598291 2 18059856117352614767
25 1 18410299141789180172
2748010 2 18192726754609013238
305870 269 18410853295649507832
549884 4 17917435392237837473
63268167 104 18343585156924170857
7364860 26 18411980230601290278
77492 1 17846495902999124427
81228 2 17184463223128463914
88987 49 16128086750822661465

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.63
2.39
1.15
0.89
1.25
-0.04
-1.99
-0.58
-2.75
0.34
0.72
-0.19
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
535.989

>  <PUBCHEM_SHAPE_VOLUME>
151.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
