9024
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.6585   -0.2513   -0.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -1.0211    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    1.0728   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    0.9824    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    1.7211    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    1.8595   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    0.3609    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    0.7630    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.5983   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -1.0685    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    0.1893    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.1718   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -0.7779   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -2.0602   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.0288    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    0.5643    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    1.6470   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    1.2524    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    2.7818    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.3666   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    1.9479   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.8700   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    1.5136    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -0.9805   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869    0.4953    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -1.9262   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -1.2247   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -1.5355   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -2.6751   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -2.7132    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  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 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  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
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9024

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 0.06
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.28
4 0.14
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000023400000000A

>  <PUBCHEM_MMFF94_ENERGY>
52.5446

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18261386733179087725
11769659 78 18343578538706459447
12326174 3 17749378321540211872
12932764 1 18343031016312651001
13538477 17 18130789001173901047
13571099 22 18409724050216167477
14144814 61 18131073766142968201
15279307 12 18198908191452594743
15775835 57 18201165446175361129
16945 1 18057328279663845621
17804303 29 17560243488052174990
18186145 218 17967810544567785307
18511873 20 18199191698249230843
19422 9 18342745126193852291
19786989 88 17169840104862634445
20279233 1 16877933979935114979
20361792 2 18187642449322352382
20559304 39 18130790087615978059
20645476 183 18268440203513873463
20645477 70 18408595981451430983
20711985 344 17461429231333980140
20871998 22 18265330617058304066
21524375 3 16160770029900311596
22445834 79 18343022181301016643
2255824 54 18333739039140436094
22802520 49 16298935451499291751
232386 152 17917993875451177087
23463225 33 18201722829761411567
23552423 10 18055913449144451277
23557571 272 14779557832324484549
23559900 14 16988296287121217716
23598291 2 18339090302045179501
2748010 2 18042105601344006076
3248919 1 17968659444690361481
7364860 26 18272933851517337392
74978 22 18412262835391607743
77492 1 18342744035066242265
8030462 33 18270407212398731213

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.38
1.93
1.22
2.31
0.11
-0.09
1.68
0.32
-1.71
-0.31
-0.03
-0.2
-0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
567.652

>  <PUBCHEM_SHAPE_VOLUME>
158.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
