90773
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -3.1468   -0.5119    1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -0.2004    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    0.3400   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.8837   -0.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3226   -1.6278   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495    0.6616    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -0.3005    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    2.0430    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -0.1256   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.2540    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -1.4159   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.4139   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    1.1555   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    1.3000   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -2.0521    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -1.6265   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -2.3074   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    0.2549    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    1.6868    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.7093   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -0.9047    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -0.8291    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    0.6597    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    2.8167   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.8028    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    2.5371    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    1.2934    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -1.8093   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -2.1301   -0.6207 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  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  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90773

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
22
16
18
17
11
13
3
12
21
5
2
23
20
4
7
15
14
9
6
10
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
11 -0.3
27 0.06
28 0.15
29 0.15
4 0.14
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001629500000016

>  <PUBCHEM_MMFF94_ENERGY>
44.2702

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.679

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18113332024688994769
12382932 28 18340199782117995674
12423570 1 8589574879915311101
12897270 3 7997974565719984653
12932764 1 18273208686416488804
13839132 238 16199608908415022777
14128692 85 17240495714153278215
15076042 46 18196368113391634760
15775835 57 17917993879893999739
16945 1 18410569630255294212
18186145 218 9439405713942537643
20201158 50 16370721543506218971
20653091 64 18050845821263013797
20711983 138 17968942959412651491
21028194 46 11455889191311922341
23419403 2 14070692751569259816
2748010 2 18195237824270926100
29004967 10 17313098657257976180
369184 2 18131058316813269237
5084963 1 17677339281829340534
528862 383 17387707225683489301
57812782 119 12685084908554164144

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.14
1.59
1.2
0.28
0.17
-0.13
-0.7
-1.17
-0.15
0.19
0.13
-0.07
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
417.581

>  <PUBCHEM_SHAPE_VOLUME>
138

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
