7067459
  -OEChem-12282220133D

 40 42  0     1  0  0  0  0  0999 V2000
    3.3725    0.3993    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.5508   -0.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3857    0.7944   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.8737    0.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5351   -0.7304   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.0572    0.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2003    1.5018    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -0.1942   -0.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2195    1.0585    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -2.0521    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5837   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    1.5645   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    1.3322    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.9755   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    2.3667   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -3.2157    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    0.5624   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.8677    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -1.0947   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -1.1786    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    1.5443    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    2.5194    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -0.1027   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    1.7500    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.0763    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -1.7409    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -2.2591   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    1.5226   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    2.6190   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    1.1672   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    2.3876    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660    1.2639    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    0.7861    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -2.9721   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -1.3289   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    2.3613   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    2.6056   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    3.1765    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -3.2929    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -4.1215    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  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
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7067459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.25
11 0.09
14 0.14
15 0.09
16 -0.3
23 0.1
39 0.15
4 0.12
40 0.15
6 -0.04
8 -0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 12 13 hydrophobe
4 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
006BD74300000001

> <PUBCHEM_MMFF94_ENERGY>
39.4584

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18268434529281696330
13140716 1 18340487759801851891
13380535 76 18412823603264460694
13897977 150 18412262805142213845
14251711 518 17406560208052047803
14817 1 12554015606098570983
15775835 57 18411704257350838502
15852999 172 18125689457390746744
16945 1 18335144240701861766
17357779 13 17622437668246564967
17775402 16 17833547895077484247
18186145 218 18340491058231135997
18219364 16 18263087617479536585
20201158 50 18343582919446292980
20511035 2 18200305641146605750
20645476 183 18114169865444818146
21501502 16 18339926042335096087
21524375 3 18411412921240447239
21947302 44 18342737407778912222
22112679 90 16901309261786530715
22721475 48 17981612872380623011
2334 1 18412543232141674979
23419403 2 14326333843739974402
23559900 14 18201441402994841688
238 59 18048281554083777165
25 1 18341898428787956373
257057 1 16968001251986821563
2748010 2 18055918942301952440
2897 32 18125729976170089976
353137 74 18126285229447236401
5262128 65 17701550493349953254
81228 2 17904472257921077987

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.61
3.01
1.15
0.08
1.78
-0.05
-2.25
-0.59
-0.17
0.11
0.33
-0.31
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.385

> <PUBCHEM_SHAPE_VOLUME>
187.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$