73587
  -OEChem-06122613513D

 48 48  0     1  0  0  0  0  0999 V2000
   -0.9514    0.7191   -2.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -2.4567   -3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -3.0383   -1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    3.2697    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -0.4223   -0.5396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.1788   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -2.6275    0.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869    0.7178    2.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -2.9095    2.5468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    5.5956   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.1979   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.9435   -1.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2162    0.0571   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.8281    0.1080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5418   -0.2262    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   -0.1210    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.3738   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    1.0196    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -1.3719    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -2.2411   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    3.2984    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -1.5718    2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    4.5871   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -3.5175    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -1.6748   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -1.9215    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.2331   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    0.7927   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.5154    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    0.8634    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548   -0.6485   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -0.9917    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    0.3823    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -0.3859   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -0.7030    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    2.3055   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443    1.7786    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.4487    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -2.8593   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -0.8223    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706    0.3400    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869    1.5809    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    4.9046    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    4.4366   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -4.5857    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -3.3070   -3.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    6.4697   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    5.7936    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  2 46  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 39  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 20  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73587

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
22
9
48
41
3
12
26
13
17
20
31
60
44
51
35
55
38
42
23
33
19
46
50
56
27
36
34
2
30
37
52
21
45
10
49
25
6
14
47
28
54
58
7
11
18
16
8
15
57
40
24
29
5
59
43
4
32
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.99
12 0.36
14 0.36
16 0.18
17 0.57
18 0.27
19 -0.33
2 -0.65
20 0.66
21 0.57
22 0.08
23 0.33
24 0.04
3 -0.57
35 0.37
36 0.37
39 0.27
4 -0.57
40 0.15
41 0.36
42 0.36
45 0.15
46 0.5
47 0.36
48 0.36
5 -0.73
6 -0.73
7 0.03
8 -0.99
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
3 2 3 20 anion
3 7 9 24 cation
5 7 9 19 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00011F7300000001

> <PUBCHEM_MMFF94_ENERGY>
24.8147

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.107

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18192977241149322744
10906281 52 18339938060207874661
11552529 35 18114454630936443426
12788726 201 17900298301502585807
13083527 12 17764881581758625011
13294875 104 16967455889976796183
14081887 123 18335146392507098042
14468879 13 18129367207985135768
14950920 106 17969479616499505304
17980427 26 17327448125882823325
20600515 1 18113627810855367111
22956985 138 17033036806692705146
23419403 2 17828752182266900055
23558518 356 18048326539761074061
376196 1 17839442407311565428
38695281 34 9861236657010727665
469060 322 17985532592890513806
56638632 33 17534903297096369424
81228 2 18047504182409585005
9981440 41 18057020446852569754

> <PUBCHEM_SHAPE_MULTIPOLES>
440.55
7.48
6.01
2.41
16.6
8.07
-0.58
0.72
6.32
-6.85
0.11
0.91
-2.48
3.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.599

> <PUBCHEM_SHAPE_VOLUME>
258.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
