7018721
  -OEChem-06042102473D

 39 38  0     1  0  0  0  0  0999 V2000
    0.1718    0.5048   -1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -0.4271    1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.7560    1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.1242   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    2.1510   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    2.8004    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -1.2573    0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -0.4042   -0.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    2.4311   -0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.6293   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7326    1.1006   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -0.0499    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -3.1167   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.3179    0.3808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5643   -0.2102   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -0.7747    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -4.0157   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715    0.0991    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.4486    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519    1.9120   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -1.3984   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    2.0235   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.8955   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.9997    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.1235    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -3.3483   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -3.3551    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -1.7446    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    1.5520    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -3.8042   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -3.8862   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -5.0662   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -0.7256   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    3.2756   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    2.6297    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516    0.2895    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    0.1679   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -1.5478    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    3.1094   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 39  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7018721

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.36
12 0.06
14 0.33
15 0.57
16 0.57
18 0.66
19 0.36
2 -0.57
20 0.66
28 0.37
3 -0.65
33 0.37
34 0.36
35 0.36
38 0.5
39 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.73
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 cation
1 9 donor
3 3 4 18 anion
3 5 6 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006B18E100000001

> <PUBCHEM_MMFF94_ENERGY>
23.3737

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.091

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18335975467714373608
12107183 9 18263916662374544146
12500047 106 18342736355533127586
12596602 18 17167865287701183401
13583140 156 17630884013902894250
14123255 352 18335416834008341045
14178000 22 18413107269012277975
14251732 17 18339925917828562949
14508225 48 17624121008201949351
15042514 8 18120378907003761155
167882 2 18196373624114945607
17818456 19 18407762547210786292
17834072 32 18411420604947515169
17844677 252 18263933300998720456
20645477 56 18271816773346902163
21033648 29 18343294881659867065
21065198 57 18339922748686036740
212916 134 18271508841208092203
23402539 116 18273490178604970565
23559900 14 17988653965226862422
2838139 119 18336817599032353477
5104073 3 18041552642064744848
532947 4 18199194983826236526
5385378 56 18196943162700491427
56616090 46 18412832356497520110
633830 44 17458906058860214610
90127 26 18262528095152727760
9981440 41 18338239267698384827

> <PUBCHEM_SHAPE_MULTIPOLES>
361.43
12.08
3.49
0.96
9.71
2.45
-0.15
-8.86
-1.05
-3.76
0.73
0.12
0.12
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.059

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
