60424426
  -OEChem-05092401453D

 47 48  0     0  0  0  0  0  0999 V2000
   -2.4136   -1.2615   -1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449   -1.8902    0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5653    0.7529    0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.4397   -0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -0.9797    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1738   -1.8773    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -2.4450    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225   -0.0006   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    1.6004    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -0.2676   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    2.9136   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.2280   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    4.1262    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -0.6380   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -0.2766   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -1.2613   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    1.0495   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -0.9197    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.3910   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    0.4065    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -3.2203    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031    2.1301    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -0.6038    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -1.8099   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865   -2.1113    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -3.0575    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -2.7744   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    0.8717   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -0.4414   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141    1.6013    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    1.5019    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    2.9086   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    3.0213   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    1.2821   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    5.0456    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    4.0746    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    4.1889    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.6949   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -2.2762    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.8457   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    2.4392   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859   -3.8596    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -3.5942   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -3.3052    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735    2.2249    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    2.7589    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511    2.4692   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60424426

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
37
47
28
24
9
52
38
34
39
33
35
8
27
50
21
14
7
51
32
41
22
15
16
1
25
17
6
40
29
11
30
26
42
46
12
23
18
48
36
49
20
4
43
45
10
2
19
44
13
5
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.62
12 -0.14
14 -0.18
15 0.03
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.1
24 0.1
25 0.1
26 0.1
27 0.1
3 -0.36
34 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
5 -0.19
6 -0.2
7 -0.2
8 0.4
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
039A00EA00000003

> <PUBCHEM_MMFF94_ENERGY>
73.2964

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18409168813892251328
11405975 8 18266458694223285640
12107183 9 17834393423956597448
12596602 18 18113329825729192536
12892183 10 18411134723502793860
12916748 109 18343026613992076948
13073987 5 18410291389668304800
13167823 11 18410007698214597938
13533116 47 18408886247719885339
14251732 16 18336547226128799642
14341114 176 18408889537759532583
14420673 8 17907299853825330966
14790565 3 18264774427980285436
15196674 1 18339359665330471772
17492 89 18339362959422811610
17844677 252 18410862018817691782
18222031 100 16153428341969779534
19377110 9 18340476859454507282
20645477 56 17417811763947230365
21065198 48 18410293575490303132
21065199 12 18411698755624371790
21267235 1 18411422800451029758
23559900 14 18261667169190372345
3117164 225 17978228257910487234
312423 11 18261119542862501644
4015057 19 14346083091657308621
4073 2 18040721389155783115
4214541 1 18336827485672048029
5104073 3 18340483361945108632
542803 24 15554452915548944454
90127 26 18340781342575991744

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
14.95
3.66
0.92
2.2
2.08
-0.09
-3.85
3.42
-1.63
1.26
-0.48
-0.09
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.152

> <PUBCHEM_SHAPE_VOLUME>
251.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$