6889520
  -OEChem-04252404133D

 53 57  0     0  0  0  0  0  0999 V2000
    3.7838    2.3198    0.4346 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    1.1919   -2.1223 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    3.5175   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    2.3745    1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065   -1.3209   -1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6077    0.7970    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    1.0753    0.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -0.9191    0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -1.3444    0.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    3.3784    0.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    1.2421    0.5244 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.5034    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.1029    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -0.1336    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    2.0805    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.2923   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391   -2.1459    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -2.3563    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    0.5826   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -3.2503    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -3.6613    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.3583   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -4.5515    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -4.7578    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6484   -0.0831   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.4721   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947    0.1624   -2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -0.4868   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729    1.5345    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479   -0.3806   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508    0.6832    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    1.6412    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -2.4581   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2266    1.5397   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    3.6574    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    4.1369    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    0.5270    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -3.1062    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -3.8418    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.4861   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -5.3966    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -5.7662    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266   -0.7110   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460   -0.2139   -3.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -1.3174   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    2.2924    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266    2.4720    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -3.1102   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007   -2.1535    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164   -3.0145   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8773    2.5771   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3072    1.5334   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0204    1.0802   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 27  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 32  2  0  0  0  0
 29 46  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 47  1  0  0  0  0
 33 48  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6889520

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
103
71
58
92
98
105
14
82
109
104
112
59
106
11
97
6
12
102
96
30
91
66
110
42
9
33
89
47
114
28
95
17
87
72
61
113
34
93
45
43
18
86
107
29
81
26
40
101
1
75
100
76
25
88
44
85
56
7
94
16
99
20
78
108
79
4
57
13
65
62
111
5
80
70
37
27
83
10
46
64
22
39
90
15
51
19
63
74
67
69
21
77
8
55
52
32
68
60
84
23
53
50
73
24
38
35
36
3
41
54
31
48
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.42
10 -0.88
11 -0.65
12 -0.06
13 0.26
14 0.11
15 -0.07
16 -0.02
17 0.31
18 0.31
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.3
23 -0.15
24 -0.15
25 -0.15
26 0.09
27 -0.11
28 -0.15
29 -0.15
3 -0.65
30 0.08
31 0.08
32 -0.15
33 0.28
34 0.28
35 0.4
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.06
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.36
6 -0.36
7 0.51
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 10 donor
1 11 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
3 7 9 14 cation
5 2 16 19 25 27 rings
5 7 12 13 14 15 rings
6 17 18 20 21 23 24 rings
6 26 28 29 30 31 32 rings
6 8 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0069203000000002

> <PUBCHEM_MMFF94_ENERGY>
109.7454

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.242

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18266481848223953241
10411042 1 17906167348464561034
10483366 6 18410584959795569710
10675989 125 18409450328157144556
10693767 8 18130231450316689958
11135926 11 18409724059106834487
11719270 70 18409160000577175306
11991303 11 17531819081012981770
12107183 9 17839184005389708545
12202916 173 18131361800331553102
12597179 24 18113625602894518002
13383665 225 17750528273665482837
13533116 47 18340763742185141385
13540713 5 17981336586083329936
1361 2 18409447020319871520
13692114 37 18267011933425177082
13782708 43 12967132718370870277
13911987 19 18189919628620243852
14675020 138 18341034290559433736
14790565 3 18265618852144701176
15183329 4 18202567263624596797
15250474 111 18200295690119331575
15361156 5 18187650194118714111
15484559 13 18412267216559547486
1577012 14 18129662998942685345
15927050 60 18340483469436276975
16993438 75 18044661038678021827
20028762 73 18343866615327414116
20771845 171 17895203169057175814
21344244 181 17988093287015865366
21344244 246 18338241458311793982
21781051 124 18041853908166274890
21814621 53 15769222626969454064
22393880 68 18273214209665615349
23559900 14 18341316822567395769
23576562 1 17825967076533057852
25223398 141 17824843362179077138
255183 451 17983018847759706494
27425 322 18269272546659330092
335352 9 18409735071798678732
4073 2 18335138739618980267
46194498 28 17822854156839644247
484989 97 18264502848169952466
504579 68 18272644650422170941
513532 50 18060418019724425154
57359948 33 17604426281015131421
59755656 215 18409733941225546436
6679774 75 18114168741039815050

> <PUBCHEM_SHAPE_MULTIPOLES>
659.02
19.01
4.85
1.27
33.1
5.91
-0.59
-6.16
-8.11
-4.68
1.23
-1.56
-0.47
-1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1446.06

> <PUBCHEM_SHAPE_VOLUME>
360.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$