60193820
  -OEChem-04262419073D

 69 74  0     1  0  0  0  0  0999 V2000
    3.4876   -4.8598    2.1119 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229    3.4841   -0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    4.3244    1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -2.4121   -2.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -4.2026    0.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    2.6970    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.7642   -1.4057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    0.4565    0.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.3616   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.9174   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.0464   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.1351    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -0.3114   -2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    1.0326    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    2.4882    0.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9449   -0.0853   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -0.2223   -2.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -1.2009   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.9054    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    3.3349   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    3.6709    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -2.5587   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -1.8424   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -1.8874    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -3.5517   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    3.9532    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -3.2182    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -2.3667   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    4.9349   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    3.2407    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -3.3842    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -1.8482   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    5.2041   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    3.5098    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -3.8831    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -2.3473    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    4.4915    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7483   -3.7964    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -3.3648    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    2.2156   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    2.2221   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -1.1779    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    0.4359    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    0.1283   -2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -1.3731   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    2.7858    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.5269    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    0.9420   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.8141   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.7704   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036    0.9522    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    4.3363   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    2.8813   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -2.8525   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628   -1.5645    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -4.5930   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001    4.0284   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    5.4954   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    2.4764    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -3.7944    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0549   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    5.9681   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    2.9547    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616   -1.9436    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    4.7007    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3506   -4.7036    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565   -3.1685    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985   -3.3209    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356   -3.7535    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 20  1  0  0  0  0
  2 57  1  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  5 38  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 54  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 58  1  0  0  0  0
 30 34  2  0  0  0  0
 30 59  1  0  0  0  0
 31 35  1  0  0  0  0
 31 60  1  0  0  0  0
 32 36  2  0  0  0  0
 32 61  1  0  0  0  0
 33 37  2  0  0  0  0
 33 62  1  0  0  0  0
 34 37  1  0  0  0  0
 34 63  1  0  0  0  0
 35 39  2  0  0  0  0
 36 39  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193820

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
57
26
56
61
64
46
69
52
42
60
48
54
45
40
72
74
79
18
22
19
33
27
58
71
28
11
41
68
34
49
76
80
14
77
12
55
35
16
38
17
3
6
20
13
62
39
59
36
65
7
78
43
15
67
32
51
8
50
25
21
66
29
47
70
53
75
81
24
9
63
44
10
4
31
30
5
37
23
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.19
10 0.3
11 -0.18
14 -0.33
15 0.48
16 0.3
17 0.3
19 -0.15
2 -0.68
20 0.28
21 0.54
22 -0.15
23 0.54
24 -0.15
25 -0.15
26 0.09
27 0.08
28 0.09
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.19
36 -0.15
37 -0.15
38 0.28
39 -0.15
4 -0.57
5 -0.36
51 0.27
54 0.15
55 0.15
56 0.15
57 0.4
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.66
8 0.03
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 cation
1 8 donor
5 8 11 14 18 19 rings
6 18 19 22 24 25 27 rings
6 26 29 30 33 34 37 rings
6 28 31 32 35 36 39 rings
6 6 9 10 11 14 15 rings
6 7 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03967C1C00000001

> <PUBCHEM_MMFF94_ENERGY>
118.8393

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.15

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17909546160084915056
102385 1 18411419540297110549
10930396 42 17834361577074973192
1100329 8 18268434529704468945
11534866 41 17615138015399044291
11578080 2 17751614737182178093
11963148 33 17836080448546184663
12202916 173 17840849799374644405
12608794 3 18055938506300824369
12633046 712 18262507105167654222
12788726 201 18120959229804177534
12977781 61 17970038197890619695
13692114 37 16752967061661948155
140371 6 17986121703262881645
14150023 79 17763180641533715807
14725015 67 18052819440641461760
14856354 85 18052820239826840294
14950920 106 17831281819547537418
150020 26 18059277855894057376
15324884 4 17057822710454313189
15775530 1 18337383933462221829
15927050 60 17620759817803262343
16728300 4 18047161280911542464
17818456 19 17759246193824041086
19319366 153 17756163532239019823
19611394 137 18270680853930340946
20028762 73 17049648228307142215
21703447 108 18338517550860545535
22311459 1 18339366237379209003
22889206 1 18121498222245853522
22956985 138 18335979874113572208
4394409 98 17468755191236952540
45266715 3 17759508264429308323
469060 322 17550120168505303377
6004065 56 18056181493853782853
613672 6 18272089345041466959
79837 15 17547294402046277042
86090 222 17622466233905147868
9981440 41 16608012310638034920

> <PUBCHEM_SHAPE_MULTIPOLES>
756.91
11.66
9.05
1.69
9.47
4.33
0.68
-14.43
-3.88
-6.91
-3.44
-1.64
-0.93
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1673.831

> <PUBCHEM_SHAPE_VOLUME>
407.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$