12306055
  -OEChem-12282219393D

 39 40  0     1  0  0  0  0  0999 V2000
    1.3615   -0.2044    0.3640 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0349   -0.3351   -0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9940    1.1646    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    0.9305   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -1.3013    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    2.2879    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    2.1105    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    0.6928   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -1.5602    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -0.3604   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.5770    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -1.2256   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -1.1781    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    3.3610    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -2.8052    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -0.2777    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.4703   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    1.3139   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    1.3011    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -2.2878    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    3.2336    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    2.3656    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    1.5951   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.3398   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -2.4847    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.6560   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    0.0725    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.2933   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -2.0204   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -1.4074   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -0.3480    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -2.0879    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -1.0655    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    3.1917    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    4.0920   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    3.8101    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -2.5983    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -3.6422    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -3.1267   -0.0404 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  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
 13 32  1  0  0  0  0
 13 33  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>
12306055

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
10 0.14
11 -0.28
14 0.14
15 0.14
2 0.28
25 0.15
4 -0.28
6 0.14
7 -0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 12 13 hydrophobe
6 1 2 3 4 6 7 rings
6 2 4 8 9 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>
00BBC68700000001

> <PUBCHEM_MMFF94_ENERGY>
23.8878

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17474389556989404965
10967382 1 17834111222893010435
11067466 332 17683249431469140718
11578080 2 17242140571059357244
11680986 33 18339067311016789137
12382932 28 18267856353669425353
12524768 44 18342451590521453239
12532896 13 17764869100203308884
12553582 1 18410301306352756363
13140716 1 18410572911525802011
14115302 16 18041277664787970686
14614273 12 17684639935642417588
14817 1 8426631049124137070
15001771 113 18408893948590718716
15490181 7 16972516941994531692
15502708 68 17476079502229827353
161256 15 18121224430774873879
16945 1 18338238137367591814
17841504 4 18193275419422333811
17990270 104 18194117645176001955
193761 8 18411416215596583120
19591789 44 17475525971377010867
20510252 161 18126278649467694264
20645476 183 17684956616824340324
20645477 70 17762896972045124815
20871998 22 18340214101607753102
21501502 16 18337672043724982639
21524375 3 17190378599616986093
22721475 48 18412544305825346798
22802520 49 17483963679374846638
23184049 29 18408600374854685090
2334 1 18266176321524667391
23402539 116 18125698137403464694
23557571 272 18128821846450078342
23559900 14 17767118710586558366
2748010 2 18339635754243671805
3071541 236 18048308951484744832
3084891 72 18265886961378456303
31174 14 17977392955776085803
54173680 148 18337388240823432050
5493415 88 18336258037317147842
576247 118 17913805827166203942
58807428 26 17401477152800999410
5902787 121 18335133228416543962
7364860 26 17908714173585793655
81228 2 18269277859026952880
8809292 202 18335135371415235971

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.73
3.37
0.96
1.53
1.77
-0.18
-3.24
0.28
-1.65
0.71
0.39
-0.23
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.549

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$