12309449
  -OEChem-12061804033D

 39 39  0     1  0  0  0  0  0999 V2000
    1.2322    0.7378    0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5954   -0.5487   -0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3577    1.9574   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.8256    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.4562   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -0.5985   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    0.6533    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.3378    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    0.9606   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -1.8272   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -0.0917   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -0.6386    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -2.3187   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    1.5820    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -2.4871    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -0.5136   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    2.0761   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.8880    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    2.5769   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    2.0631    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.5507   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.6319    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    0.3072    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.0358    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    1.3157    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    0.6599   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    0.5870   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -0.0729   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -1.1084   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864   -0.6503    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -0.3470    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -1.6657    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -2.3684   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815   -1.6715   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -3.3272   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    1.7305   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.9714    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -3.4062    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -2.1415    1.5544 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  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  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>
00BBD3C900000001

> <PUBCHEM_MMFF94_ENERGY>
34.5919

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335699481009892100
107287 299 18411983576422823515
10922049 32 18261680375892794442
10980938 120 18343017796054855591
11132069 177 18338228392271608376
12423570 1 10950894418317975575
12592029 89 18334576837510868298
12932764 1 17703787020650251921
13140716 1 18051696838846885857
13296908 3 18334580110065015703
13380535 76 18337952397826135278
14128692 85 18053389799148841150
14576447 43 17915158317295600247
14817 1 8554999744837355850
15001771 113 17982460286839965096
15219456 202 18333455330922980851
15309172 13 18337390568632363945
15775835 57 17988928894124371633
161256 15 18339364041843734540
16945 1 18201155537369291540
193761 8 18122343476035608092
20511035 2 17767661885486733668
20645476 183 17679030541377384372
20645477 70 18341043026533540919
20653091 64 18196089945734875554
21041028 32 18056497065958275009
21501502 16 18198342853687345105
21524375 3 18340198717329947228
21650355 55 16963208502550593602
22344851 341 18267306417915030928
2334 1 18339361851294635205
23402539 116 18268700779132508628
23419403 2 16157606383155422674
23493267 7 17821722836541804745
23552423 10 18264208002352985061
23557571 272 16805601465214715213
23598291 2 18060134294063662415
2748010 2 18265891358981862573
276578 36 18271812353703981960
3071541 250 18127141783655208174
528862 383 18409724041288739558
528886 8 18339358686024979296
53812653 166 18200595916099797376
568465 68 18120958332044866545
581208 293 18341606027398704916
7364860 26 18271525295443944246
81228 2 16973073299204561930
81539 233 18260826020713450638

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.49
2.47
1.16
3.38
1.02
0.24
-0.6
-0.45
-1.99
0.06
0.28
0.22
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.832

> <PUBCHEM_SHAPE_VOLUME>
183.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$