11966
  -OEChem-10091910303D

 28 28  0     0  0  0  0  0  0999 V2000
   -2.1125   -0.6971    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -0.0090   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -2.1147    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.3024   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    0.8500   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -0.3641    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    1.4095    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.3134    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -0.9344    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -1.0892   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    1.0207    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -0.5057   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.6041    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    0.8409   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    0.0355   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    1.5351   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.3988   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978   -0.8000    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711   -1.1901   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862    0.3455   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.9558    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545    2.1416    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    0.9934    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -2.1378   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    1.6336    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -1.0996   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    2.6519    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513    1.2951   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11966

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 0.28
8 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
4 4 5 6 7 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00002EBE00000001

> <PUBCHEM_MMFF94_ENERGY>
36.909

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18041271085056627821
10608611 8 18339079423040737808
11471102 20 18413108360023200092
11543360 7 16415190226197881652
12162725 195 18202004313095928745
12251169 10 11746933191859521336
12932764 1 17967529047667877819
13081056 2 18335138704357226549
13380535 76 18412263965063218434
14144814 61 18341332214706947448
14325111 11 18411419518198989306
14897335 6 18341328989566335634
14911166 2 18341059562263014822
15442244 35 18055360132654780690
15775835 57 18334575741524035063
17802600 8 18410851057834513489
18186145 218 18410858733125337012
200 152 17346320380075184394
20645477 56 18263925608606785432
20645477 70 18273220764144652446
21119208 17 16845293834492157701
21524375 3 18334857229380782178
22854114 59 18186521007834013141
231179 274 17967806137604331020
23402539 116 17988641861665773184
23402655 69 18202563960256611092
23559900 14 18341618127519011422
25 1 18411421687500514494
276578 36 17095238116632876922
4028521 119 18334850602620583141
4047638 21 18409732885074587042
4990 188 18202008711305983414
6333272 397 18334576888259152273
633830 44 18343025449644372677
69090 78 18341891934892779199
81228 2 17755302618855422587

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.21
1.6
0.9
2.33
0.1
-0.22
-1.58
-0.9
-0.49
0.26
0.59
-0.19
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.689

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$