68510
  -OEChem-05012417473D

 35 35  0     0  0  0  0  0  0999 V2000
    0.0081   -0.4390   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.2902   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.2811   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531   -0.1814    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.1797   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -2.0536   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -2.0488    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -0.1620    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722   -0.1633   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.6503   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.7844    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    0.8686    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.3767    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    0.8702   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -0.7831   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -0.3735   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -2.5939   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -2.3776    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.3762   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -2.5551    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -2.3864   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -2.3854    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    0.8931    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.7538    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -0.3782    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -0.7549   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    0.8918   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -0.3807   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    2.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    3.4421    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  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
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68510

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
12 -0.15
13 -0.15
14 -0.15
2 0.14
3 0.14
33 0.15
34 0.15
35 0.15
4 0.17
5 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
4 2 6 7 8 hydrophobe
4 3 9 10 11 hydrophobe
6 1 4 5 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>
00010B9E00000001

> <PUBCHEM_MMFF94_ENERGY>
48.8845

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335136496928613745
10618630 7 18337114475244283382
11132069 177 18412256259770316914
11206711 2 18335701598439305957
11543360 7 15647344073042420259
12202030 40 16951413311280053515
12251169 10 18272379689088070459
12382932 28 18341608239349261938
12553582 1 18410579482709693959
12932764 1 18409166627463656271
13140716 1 18266740370841932891
13705890 14 15936412255964607576
14144814 61 18412265029908977475
14178342 30 18343298205969887139
14289901 80 15769768091430660843
15375358 24 18339342124356707897
15375462 189 18187936100446971019
16752209 62 18263916636272268053
16945 1 18410856559639906500
18186145 218 16805610226531182694
18619055 16 18187641375490877215
20201158 50 18408595972381305327
20279233 1 18410564089552270787
20281407 28 18412545396620439427
20281475 54 18410579482715066151
20361792 2 18412544323026484093
20645477 70 18122337141423076839
20653085 51 12901550096188746893
20871998 184 18199469852868172533
20871998 22 18341336625696311046
21501925 9 18270108149362041019
21524375 3 17255402042436778460
22721475 48 18410579482709745927
2334 1 17978227493216254819
23552423 10 18191592058435166173
23557571 272 18201155447839655588
23559900 14 18267576923999071394
2748010 2 18049160261094406414
3248919 1 18060138794740878359
449060 23 18059305300497181902
5902787 121 18261949772983885442
6338986 31 18339908364307832111
7364860 26 18056201516458436296
74978 22 18339926025619353143
8030462 33 18336266730510147110
81228 2 18192708951579792016

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
5.68
2.09
1.07
0.1
0.31
0
-2.08
0
-0.01
0
0
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.514

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$