12309449
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    1.2762    0.7618    0.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7017   -0.4440   -0.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4070    2.0110    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.8089    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    0.4723   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.5265   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    0.4913    1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    0.3216    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    1.0653   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -1.7674   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.0499   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -0.7874    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -2.9782   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    1.3781   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -1.8570    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -0.3060   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    2.2713   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    2.8882    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    2.6140   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    1.9126    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.4078   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.4301    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.0576    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -0.1668    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    1.2552    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.1213    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316    0.8201   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    0.0591   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.9251   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -0.8311    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.6072    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -1.7756    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -3.0030    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -3.0466   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -3.8985   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    1.6270   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    1.3986   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -2.8416    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -1.0789    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  6  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12309449

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 -0.28
13 0.14
14 -0.3
15 -0.3
2 0.28
21 0.15
26 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
5 -0.28
6 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
3 8 11 12 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00BBD3C900000008

>  <PUBCHEM_MMFF94_ENERGY>
47.1507

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18409737282794180467
11086676 242 17985842440483783883
12423570 1 12468625166811616352
12616999 72 18334850649901860917
12932764 1 17775281664724202585
13140716 1 17981042234420112817
13296908 3 17967534554206114099
13380536 305 18196658603573674256
14251717 144 18340756083757617487
15001771 113 17909277883732465730
15219456 202 18187367623324086091
15309172 13 18340208604270796625
15775835 57 17989203767567445889
16945 1 18341047518468075289
19591789 44 18050017880285832766
20201158 50 18264202518028141523
20511035 2 17768797676618837012
20645476 183 17970073459619643972
20645477 70 18337103480697938967
21501502 16 18268433425660113857
22112679 90 17489011709066986727
2334 1 18340771438059946081
23388829 49 18198892617864165127
23402539 116 18272087253508243044
23419403 2 17184974607525057832
23493267 7 17894629266441147737
23526113 38 17416980589455605168
23552423 10 18194124023091666701
2748010 2 18268139868755607916
276578 36 18343025527112026442
3060560 45 18337664334153419189
528862 383 18334853909597577770
528886 8 18339364179267032424
7364860 26 18341613655561309454
8030462 33 18273211985046616341
81228 2 17187283465815948011
81539 233 17967816084832828804

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.18
2.49
1.23
3.75
1.37
0.17
-0.24
-0.83
-1.47
-0.11
-0.02
-0.22
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
618.788

>  <PUBCHEM_SHAPE_VOLUME>
183.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
