10758608
  -OEChem-04242423313D

 49 51  0     0  0  0  0  0  0999 V2000
   -2.4116   -2.4666    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    2.8284   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -0.7620    0.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448    1.0349    0.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -1.3704   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -0.3192    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -0.7850   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    1.0567    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654    0.5913   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.0750    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -2.4728   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -1.4742   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    2.3488   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.5400   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.7967   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.2490    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -0.4613    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    0.9188   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    1.6109   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    1.6037   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -1.1093    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    1.6571   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250   -0.3722    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849    1.0096    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -1.0445    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.2423    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -1.0145   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -1.5408   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232    1.8109    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    1.3256    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    0.5169   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    1.3159   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -2.8417    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -2.0568    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -2.6416   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -3.4496   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.5121   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -1.8365   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993    2.6557    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.1208   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    2.3164   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -2.2416    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    1.1132    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    1.7927   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.5693    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990   -2.1863    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555    2.7362   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785   -0.8764    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    1.5832    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10758608

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.27
12 0.37
13 0.27
14 0.11
15 -0.12
16 0.47
17 0.09
18 0.09
19 0.47
2 -0.57
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.81
4 -0.81
42 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.87
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 5 cation
1 5 donor
6 14 15 16 17 18 19 rings
6 17 18 21 22 23 24 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
16

> <PUBCHEM_CONFORMER_ID>
00A429D000000001

> <PUBCHEM_MMFF94_ENERGY>
61.5794

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341898485345354136
10670039 82 18335714797738898692
10906281 52 18337688459316873699
11112241 14 16413482740648692208
11578080 2 13900534445901450441
11595378 159 17604139329301022224
12596602 18 17385438834458463248
12633257 1 16153709873313372948
12730499 353 18060144228223174366
13402501 40 18342175570274768144
14251751 18 9151174251290460144
14257110 125 18409731785948367100
14341114 328 17895185641274282362
14528608 73 18060414716172089542
14617045 38 18341896307285323296
14787075 74 18342171146690438307
14790565 3 17763750893153307401
14840074 17 18131627902718081717
15196674 1 18410012091865700583
15961568 22 18407763629621783252
17980427 23 18260266399180531215
1813 80 17095527270726237365
20511986 3 17894620440557810375
21033648 29 18059564858814950448
23559900 14 18052256185317899782
3009799 131 18114454588350455407
34797466 226 17846506915200248375
34934 24 18410854360801741615
350125 39 18410013209301379297
3680242 22 18186803543625435322
5104073 3 18264212422201536883
53794403 172 18195807603666290824
7808743 9 18268706298608127690
8988823 20 14851612089673821478

> <PUBCHEM_SHAPE_MULTIPOLES>
467.23
15.51
2.66
0.97
4.91
0.05
0.1
6.31
1.76
0.8
-0.25
1.22
-0.09
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.291

> <PUBCHEM_SHAPE_VOLUME>
262

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$