60387102
  -OEChem-05052419263D

 47 48  0     0  0  0  0  0  0999 V2000
    3.0065    0.0991   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -1.4051   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.2894    0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -0.8802   -1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.7239   -0.5525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    1.1973   -0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -0.6900   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -2.1098   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.3539   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -0.4133    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    1.6746   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -2.6343    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    0.7824    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    0.9074    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    1.9514    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    1.0151   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419   -0.5635   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    1.6281    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.3365    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418   -1.0638   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.3191   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    1.1279    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286   -0.2180    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -2.5285    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -2.8997    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.2039   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778   -2.7535   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -1.2155    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    2.5183   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -2.5798    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -3.6806    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -2.0640    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    1.1231    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    2.9799    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.4642    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    1.7995   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709    2.6810    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247   -2.1076   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614    1.7866    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6408   -0.6069   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -0.0355   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    2.1886   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -2.3009    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -3.3683    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -3.7762    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -2.0689    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -3.1177   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 41  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60387102

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
59
3
12
22
40
19
45
9
39
36
47
46
28
15
44
14
27
54
43
51
55
49
29
52
24
33
25
42
16
32
30
38
37
31
17
53
23
13
18
41
35
26
7
11
50
34
21
8
1
58
57
10
5
20
4
48
6
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 -0.15
11 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.34
17 0.08
18 -0.15
19 0.54
2 -0.36
20 -0.15
21 0.57
22 -0.15
23 -0.15
24 0.28
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.37
5 -0.43
6 -0.43
7 -0.14
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 13 17 18 20 22 23 rings
6 7 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03996F1E00000002

> <PUBCHEM_MMFF94_ENERGY>
74.397

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.217

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17989201582088858552
11045977 3 18272652380714554080
12596602 18 18273495659051623816
12616971 3 16878226458401747526
12838862 33 18337378389028311085
13533116 47 18410294671002434210
13668630 136 13479130173289607200
14251764 18 18410011061041693398
14341114 176 18413111649678323244
14394314 77 18410295775115478433
14840074 17 17313103046762135779
14844126 61 18266742574830854627
15001296 14 18186518817285031354
15183329 4 18259706696370155879
17857418 61 18335419062842731270
1813 80 16805326574306844598
20511986 3 18409438185524605735
21130935 74 18272092669272222287
21859007 373 17678167197000626813
22061861 79 13767922421241715768
23559900 14 18341325712601689369
3383291 50 18114468971954097155
3633792 109 18261098648695802837
3663271 9 18272653424212135833
404807 14 17190676580233007015
4073 2 18261678185554601162
4340502 62 18410008836939710806
5104073 3 18340779147821330267
67856867 119 18338801246372810909
7226269 152 18272090483566151697
9981440 41 18408895035956508003

> <PUBCHEM_SHAPE_MULTIPOLES>
481.05
19.3
2.76
0.89
2.98
1.62
0
-3.09
-3.48
0.27
-0.68
0.39
-0.03
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.81

> <PUBCHEM_SHAPE_VOLUME>
270.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$