60153404
  -OEChem-05072408473D

 29 31  0     0  0  0  0  0  0999 V2000
    4.8946    2.1785   -0.2911 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -2.1840    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -0.0905    0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    0.5171    1.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    1.8978   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.3868   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    0.6491   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -0.4753    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.5377   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.7412    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -0.9579    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -0.7310    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -1.8621    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.3443    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6594   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653   -0.0511   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    1.0889    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010    0.8410    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    2.6590    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    2.3104   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    1.7625    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    1.6984   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -2.6349    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.8709    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -2.8442    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -1.3552   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766   -0.2712   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    1.7768    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697    1.3271    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60153404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
13
11
6
3
12
5
10
7
14
9
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.15
11 0.54
12 -0.15
13 -0.15
14 0.4
15 -0.15
16 -0.15
17 0.16
18 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
4 -0.62
5 0.14
6 0.3
7 -0.14
8 0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
5 3 5 6 7 8 rings
6 4 14 15 16 17 18 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0395DE3C00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6558

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060131038404644279
10411042 1 17760364392823386850
11089746 13 17917709137006573512
11471102 20 18408039611260890700
12107183 9 17623578548893204537
12236239 1 18130787846175851413
12788726 201 17703242723276029072
13140716 1 18334576858717199082
13675066 3 17749114395578151049
13760787 5 18409167692620814044
14004511 7 18343303643666950139
14528608 73 18271525394413061804
15196674 1 18410575101842961090
15238133 3 14201664326249408191
15375358 24 18113617910850306632
15442244 35 18268712718735130112
15536298 74 18343019982483307506
1601671 61 18261393407864532612
16945 1 18335703862245519796
17834072 33 18272649077625889932
18186145 218 18260265226744239759
19784866 34 18334575797822749124
200 152 18131062749662630327
20612939 158 18408604755995412916
20645477 70 18410011014013727158
21033648 29 17240755164870154301
21267235 1 18339369573804108370
21452121 103 18412254056995575640
231179 274 17676196979136458844
23184049 59 18336268959418870975
23402539 116 18201994396053287685
23402655 69 18343017804628985509
23557571 272 14836134238677707961
23559900 14 18412265073686844804
296302 2 18408324414647410132
29717793 49 17846498093200356820
335352 9 18409167719356001686
34797466 226 15984822709237868160
34934 24 18338512045192175652
350125 39 18119819263794732523
3545911 37 18337675320737543721
4072396 5 18262220197748202272
474 4 18261393416127185388
5104073 3 18335138721753335346
543358 83 18411984654813120596
6034566 193 17391657835946462516
633830 44 18342181012125056311
74978 22 18338799021626515971
8272917 22 18340772550509262566
9971528 1 18342735183507884326
9981440 41 17549525757942501009

> <PUBCHEM_SHAPE_MULTIPOLES>
366.54
10.35
2.17
0.85
2.46
0.18
-0.03
-3.79
-0.85
-2.26
0.06
0.67
-0.11
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.333

> <PUBCHEM_SHAPE_VOLUME>
206.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$