12442774
  -OEChem-12282219363D

 39 40  0     1  0  0  0  0  0999 V2000
    0.9416   -1.0650    0.4166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5927    0.4632    0.4506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3452   -1.9327    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -1.3792   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.8362   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.5363   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    1.3402    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -1.4427    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -0.0735   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.5373   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    0.8704   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.7576    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.3854   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    1.8513    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -0.5378    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    0.6960    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.8635    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -2.9897    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -1.1992   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -2.4425   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.7689   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    1.8887   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -2.1881   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -1.7357   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.2593    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -2.5056    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -0.8722    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -0.5206   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -1.0172   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084    1.5252   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    3.2933    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7741    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    3.3152    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    2.0506    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    2.2335    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    2.4305   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -1.3046    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.0007    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -1.0153   -0.8619 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  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 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>
12442774

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.29
12 0.14
13 -0.28
14 0.14
15 0.14
2 0.14
30 0.15
5 0.14
6 0.14
7 -0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 13 14 15 hydrophobe
6 1 2 3 5 6 9 rings
6 1 2 4 7 10 11 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>
00BDDC9600000001

> <PUBCHEM_MMFF94_ENERGY>
31.8875

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.271

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341050817203392661
10980938 120 18409450262940785641
11715629 250 18272081747017102453
12423570 1 10188823948889494046
12491281 212 18200894923153998897
12932764 1 18114179688441147405
13132413 78 18044634431296632234
13221675 6 18411983572228109047
13380535 76 18267580389177771234
13380536 305 18412827975456706983
13464514 151 18412270553595823956
13764800 53 17823426070374052763
14144814 61 18412543180807782729
14289901 80 16226051068004500527
14648413 74 18271529800774895404
15219456 202 18198068186270299630
15279308 100 18412827962656097453
15775835 57 18260269628958838367
16945 1 18341607126894592895
18186145 218 18342178838950615069
20233049 118 18264491693706952452
20559304 39 18261945246019887579
20671657 53 17487924249254574212
21501502 16 18268142239783290118
21524375 3 18336261357205288348
21947302 44 18269837669691544580
22344851 341 18265046019408189562
22802520 49 18268722777538013702
22854114 111 18113897152159108583
2334 1 17689152730889655421
23402539 116 18200026227796499430
23419403 2 16743742824645191706
23557571 272 16701433746515773475
25 1 18409455769162673350
2748010 2 18050009088434614630
276578 36 17821733818641136338
3060560 45 18343580720307175311
3286 77 18114733859286457763
528886 8 18202284714657895606
5337951 7 18343306998004857276
53812653 166 18335139834044213184
549884 4 18413673508504134708
5939293 188 18341324483713573657
63268167 104 18340212898974459041
7364860 26 18201435912987374720
74978 22 18341888576454739285
7832392 63 18343582923593658285
81228 2 17465104134074992691

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.5
2.38
1.05
4.49
0.88
-0.18
1.07
0.61
-0.66
-0.48
-0.7
-0.33
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.948

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$