68829
  -OEChem-04192414293D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.1510    1.6966   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -0.8459    0.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    0.8047    0.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    1.1990    0.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    0.7503   -0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -0.1943   -0.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    0.0428    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    0.9383   -0.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1710   -0.4410    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    0.1526   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -2.1763    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -1.3342   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -0.9330   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.3404   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.5408    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    0.6676    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328    1.6368    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    0.8427   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -0.5285   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -0.4129   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -2.3291   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -2.3316    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -2.9529    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -2.3340   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    2.2866   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -1.6266   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    1.6786    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920   -0.4568    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2084   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68829

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
11 0.37
12 -0.15
13 -0.15
14 0.41
2 -0.84
24 0.15
25 0.4
26 0.15
27 0.4
28 0.36
29 0.36
3 -0.31
4 -0.31
5 -0.51
6 -0.71
7 0.37
8 0.28
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 5 donor
1 6 donor
3 2 3 9 cation
3 4 5 14 cation
6 3 4 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00010CDD0000003A

> <PUBCHEM_MMFF94_ENERGY>
49.8954

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411699928161259480
11401426 45 18202559584206818570
11543360 7 14836403666250034464
12138202 97 18334851732112618215
124424 183 18335420162465187490
12932764 1 18335145318670159586
13380535 76 18412544297135653126
14325111 11 18341619273563058042
14897335 6 18410008823379913446
14911166 2 18343018886950233365
14943859 89 17822010908487775864
14993402 34 17132111333875483660
15775835 57 18411699846904741661
16945 1 18341620299569689923
17844478 74 18188790404334445353
18186145 218 18268716008806562479
18534176 82 18336264638961450043
200 152 17346876771465897215
20201158 50 18343023276401489611
21293036 1 18131631179487893069
23402539 116 18410003339144149957
23402655 69 18200586995954084965
23557571 272 18336274526028958479
23559900 14 18273219716704933544
25 1 18341049601853917089
2748010 2 18055634168400072544
305870 269 17458339693717054123
4028521 119 18187074040845234941
4175511 318 18410858767316329054
6333449 129 18409730685930200527
69090 78 18412260632020799767

> <PUBCHEM_SHAPE_MULTIPOLES>
257.34
6.94
1.63
0.87
3.64
0.48
0.01
-1.39
1.54
-0.73
0.07
-0.57
-0.06
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.076

> <PUBCHEM_SHAPE_VOLUME>
152

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$