6504440
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.3012   -1.1586    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    0.7778    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -0.5669    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -1.4642    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.5095    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    1.2731    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -0.7511   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    0.5919   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    0.5050    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    2.6012   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -1.6243   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -0.4397   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -1.2538   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -0.4088    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.1205    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -1.8819   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -2.3088    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511    2.0244    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    2.2645   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    1.0700   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    1.2198    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.0252    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    3.0337   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    3.3452   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    2.4834   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.0403   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -2.2680   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -2.2591    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    0.1233   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -1.1489   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -1.9684   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  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
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6504440

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.14
11 0.14
12 0.06
13 0.45
2 -0.28
20 0.15
3 0.14
31 0.06
4 0.14
5 0.28
6 -0.28
7 -0.28
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
6 2 3 4 5 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00633FF800000003

>  <PUBCHEM_MMFF94_ENERGY>
12.905

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17681551433835283074
10618630 7 18413669119179355599
11206711 2 18115309964698235540
11769659 78 18201999919375870974
11806522 49 18410854361244236012
12032990 46 18409169934899788555
12897270 3 18334008363491057996
13296908 3 18410283731710045469
13571099 52 11097862877912162592
14128692 85 18342738473189160472
14252887 29 18339922739795279235
15477762 27 18266175222229129063
15757776 16 18335692875339439986
161256 15 18340195371250120120
16945 1 18114187406455193440
18186145 218 17749102292671410887
19422 9 18272658947634828809
20112054 13 10664102246462048875
20231682 184 12540688228211062851
20645477 70 18340472478714388135
20871998 22 18412822512379664769
20871999 31 18335984151457829229
21713013 43 17967809475021098455
23402539 116 18113616747088138620
23557571 272 18127105516951568896
23559900 14 17838890435901318090
25610 137 18335421296057069589
2748010 2 18266156435947627125
2871803 45 18335133185445648415
4416823 128 18342176648169017671
449060 23 18343862234154927439
83771 10 18413671326971887175
94968 8 18338514243804266871

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.43
2.2
0.9
2.24
0.89
-0.04
-4.43
1.18
0.15
0.33
0.05
-0.09
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
516.654

>  <PUBCHEM_SHAPE_VOLUME>
155.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
