21718950
  -OEChem-05112407413D

 51 51  0     0  0  0  0  0  0999 V2000
    5.8539    2.0095   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    0.8174    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542    0.0748    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028   -1.4330    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.1480   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993   -1.9211   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -1.0819   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.8188    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411    2.2787    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.9116   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -1.7861   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    0.3565   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    1.0491   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    2.5388   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.3179    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.1113    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -1.7350    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -1.1172    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -1.6076    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859   -0.1522   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490    0.6244   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    0.4077    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    0.3253   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804   -1.7260    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707   -1.9185    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -2.9565   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -1.9422   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    1.4381    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -0.1892    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    1.2222    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102    2.3471   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    2.9482    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732    2.6796    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    1.9682   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.3553   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.1054   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.4966   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -0.6897    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    2.9564   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    3.0520    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    2.7748   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    0.9336    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -1.7411    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -2.8067    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   -1.0891    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284   -1.4819    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -2.6733    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    0.0564   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429    0.3765    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    0.4506   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6773    2.4957   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21718950

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.29
21 0.42
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
5 -0.14
51 0.4
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
014B67A600000001

> <PUBCHEM_MMFF94_ENERGY>
62.4932

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17821446868356433738
10912923 1 18410855452023595594
12107183 9 17763183540182284945
12236239 1 18410857654856456551
12596602 18 18202286904837833954
12616971 3 18334287635835510450
13167823 11 18411417315018013902
14251764 18 18341897398850406107
14341114 328 18410855447723717238
14528608 73 18409171034902013900
14573314 32 16486981661217789774
146900 427 18409729586845893040
14787075 74 18259704502000336490
14790565 3 18411704313755242540
15537594 2 18409169904930144926
15685185 35 17609230292589814236
16110190 28 18411700963105634583
17834072 33 18411138043570535696
17844677 252 18261115119473785692
17857418 61 18408884053133534535
1813 80 18041007202191576062
19377110 9 18335412466300472800
21033648 29 14979668845421510587
21267235 1 18340493356566237855
22950370 63 18409728443936049598
23402539 116 18187641358569340930
23522609 53 18192176878552722844
23559900 14 18337382855462190969
23622692 118 18058719355647794527
23622692 88 18202843253832813365
3004659 81 18187929439791523062
314194 84 18260548922356153866
34797466 226 16988567952619509720
350125 39 18342176683235585685
4214541 1 18412824664443129681
4325135 7 18333732429575917534
5104073 3 18342173388320482696
559249 180 18337384942800115115

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
15.32
2.38
1.19
13.45
0.5
0.31
-1.49
1.86
-0.24
-0.29
-0.28
-0.26
-2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.97

> <PUBCHEM_SHAPE_VOLUME>
252.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$