6441164
 OpenBabel05082101313D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -1.8626    0.5128   -0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -0.2150    1.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9737    0.1689    1.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0222    1.8650   -0.0913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1826    0.9515    0.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8849    1.6939    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.2355   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.0943   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -1.5781    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -1.6254    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -0.4290   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -0.7792   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -1.8952   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -0.1679    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.3083    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    2.8904   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849    1.4912    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.0091    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    2.2007    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    1.9410   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    0.8996   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -2.3751    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -1.7708   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -2.5601   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -1.6428    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -0.7774   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    0.0842   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.6979   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -2.8276   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -2.0635    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508   -1.7029    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  6  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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>
6441164

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
8
7
1
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
11 0.28
12 -0.29
13 0.14
28 0.15
3 0.14
5 0.28
7 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
6 1 2 5 9 10 11 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
006248CC00000003

>  <PUBCHEM_MMFF94_ENERGY>
43.4948

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.337

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17967249793426499497
10702982 57 17619357502274411352
10922049 32 8934996005962529514
12326174 3 17201089333357077168
12423570 1 14442380862137857616
12524768 44 17828200227271370499
12808571 1 13406793294217555543
13024252 1 14131069078629445412
13299463 15 17972617733399207100
14128692 85 18409740555585555926
14817 1 13702639218673916872
15001771 113 18338248118892673744
15557651 10 11963683239063254198
16945 1 18192148196485988440
20201158 50 18339640160716859927
20653085 51 15358281311028220686
21028194 46 11241977000920642070
21524375 3 7997680966013745702
21922407 69 15410066212557114377
22802520 49 17677907892386192491
23419403 2 17981568703327509940
23552423 10 18189058753479817779
23559900 14 18196644100376392722
241688 4 18408322155347049481
2748010 2 18189886681735815483
369184 2 17056954058103974930
430814 3 12179846121272236782
5084963 1 18187644743082580859
528886 8 17825109211953728621
81228 2 17699863821222730936

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.66
2.07
1.16
0.24
0.08
0.04
2.37
-0.87
-0.47
0.16
-0.14
-0.26
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
561.885

>  <PUBCHEM_SHAPE_VOLUME>
147

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
