60695549
  -OEChem-04242401083D

 43 44  0     1  0  0  0  0  0999 V2000
    3.8102   -1.6128   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    3.0049    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    1.9253   -0.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.9183    1.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    1.6654   -0.6368 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8174    0.6847   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -0.6923   -1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    2.9835   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    2.3853    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -1.4251   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    2.1685    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -1.9684    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954    0.4444    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.2760    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -2.5254    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -2.2830    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    0.4311   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -1.6527    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -0.2384   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -2.3223   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -1.6151   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    1.2109    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    1.1279   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053    0.5448   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.5872   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -1.3156   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    2.5945   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    2.8041   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    3.6699   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    3.4917   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    1.8495    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    3.4530    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.9640    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    1.2910    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -0.2204    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    0.2809    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -3.0389    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896   -2.5101    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    1.5032   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395   -2.2144    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    0.3121   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -3.3941   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -2.1365   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 12 15  1  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
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60695549

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
83
14
73
51
20
19
60
42
13
32
47
78
54
64
9
81
75
77
1
36
62
65
76
53
12
18
58
40
10
50
89
82
17
23
43
52
71
63
33
31
56
29
41
38
59
48
26
57
6
49
27
37
80
90
87
70
44
45
7
68
4
3
55
35
25
84
11
69
15
28
34
61
74
16
66
30
85
72
88
67
79
21
86
46
39
22
24
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 -0.04
11 0.57
12 -0.15
13 0.44
14 -0.14
15 -0.15
16 -0.01
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
27 0.36
3 -0.9
33 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
5 0.27
7 0.18
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 1 10 12 15 16 rings
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039E23FD00000002

> <PUBCHEM_MMFF94_ENERGY>
24.1672

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 17840016343907244898
12156800 1 16377708798172283992
12553582 1 18271540710018304915
12596599 1 17988097624557936463
12788726 201 18059307452587748289
13004483 165 17683790026318487074
13083527 12 18340188757385495912
14251757 17 15574999399222294875
14787075 74 17986687050594219352
19026451 147 18270108136451427967
192875 21 18337105661924257059
19777482 4 15868840433192498682
20626108 58 17988063587274269207
21315764 21 17168421558800851359
23419403 2 17906688654282613640
235170 7 17314513827802493117
23557571 272 17488743350603997306
238 59 18048318039551283643
339767 52 18272079470489315422
444769 64 10735871756623873054
445580 13 18189880067792453568
463206 1 18339361975843152483
6443934 186 8790319023838553599
7471813 234 18337663136168876822
9795274 37 18335702814084024563

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
8.51
3.78
1.79
3.67
1.06
0.12
-3.95
2.67
-2.91
-0.84
0.18
-0.1
-2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.494

> <PUBCHEM_SHAPE_VOLUME>
236.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$