12004383
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.0681   -1.0007    0.0887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7743    0.4710    0.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2362   -1.3324   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -1.1259   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.0793   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    0.7889    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -1.9842    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    0.4348   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -1.2065   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.5164   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    1.1176    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -0.8046   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    2.3976    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -1.0032    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    1.6519   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    0.5692    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865   -0.8211   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.3939   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -1.0408   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -2.0325   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    1.6717    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.7749    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -3.0207    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.9396    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    1.1305   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -1.5472   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.1339    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.2272    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    0.5436    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.5436   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -1.2299   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.5839    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382    1.8124    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    2.9543    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    3.1301   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -1.1732    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -0.6663    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    2.4107   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    1.1135   -2.1642 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  1  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>
12004383

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
00B72C1F00000003

>  <PUBCHEM_MMFF94_ENERGY>
42.5995

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18272368655275161672
11132069 177 18341330088835214467
12138202 97 18264481802196634445
12186901 62 18335426742354974708
12423570 1 14468538621914702425
12507560 40 18343295969014092520
12932764 1 18059854008761062022
13024252 1 17967524709698187335
13380535 76 18198904699606980381
13380536 53 18339934804369138407
13581323 91 18334014999394767950
14614273 12 17968931990487988765
15219456 202 18201725002909277406
15490181 7 17828484670001917445
15775835 57 18116438033336709192
16945 1 18341900743965356423
17844478 74 18412548746694962723
19049666 15 18341051813830951674
20510252 161 18412825802182267120
20525323 117 18411415128747726557
21501502 16 18338234838854080366
21524375 3 18195805159180383901
22344851 341 18193563263793353043
23402539 116 18335695091869846311
23419403 2 15619422130074507175
23557571 272 18409457998504232487
23559900 14 18408038520682121266
25 1 17912365325273918084
2748010 2 18271814458201072862
3286 77 17489022781276540723
4340502 62 18124319307675043889
54338 74 17895197752549241925
6333449 129 18340486677438437893
81228 2 18260833742917040249

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.45
2.23
1.24
3.72
0.53
-0.15
0.12
0.98
-1.55
0.1
-0.02
0.03
0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
619.104

>  <PUBCHEM_SHAPE_VOLUME>
183

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
