418041
  -OEChem-06042102403D

 27 27  0     1  0  0  0  0  0999 V2000
    0.6130    1.2296   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -1.7119    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -0.0814   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -0.0002    1.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -0.1438    0.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -0.5937   -0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7414   -0.5861   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.0749   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -0.1826    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.2660   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.5348   -0.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1750    1.6245    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.4301   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.6248    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -0.0820   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -1.6208   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -0.3364   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    1.1523   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -1.2068    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    0.5146    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -0.4426    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.9406    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.9829   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    1.2010    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    2.3482    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    2.1678    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -2.2977    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  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  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
418041

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.57
11 0.36
13 0.66
2 -0.65
21 0.36
22 0.37
27 0.5
3 -0.57
4 -0.9
5 -0.73
6 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 13 anion
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000660F900000010

> <PUBCHEM_MMFF94_ENERGY>
15.8093

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17603305934216015490
11062470 55 16515684437708971486
12500047 106 18199750237123727801
12932764 1 17676492722137094612
13296908 3 17489592216630461932
13705890 14 13623537848516728152
14144814 61 18040720246662502137
14289901 80 17704349974529226010
14943859 89 10015863193132553037
14993402 34 18041002847105397230
15219456 202 16917071005783465116
15653759 3 17632579318518722920
15775835 57 17094961056597871915
17844478 74 17274823540898555368
18186145 218 12247669466309648378
19026448 4 17632297835236894596
19107657 162 18343869934825794719
200 152 16588016897122297936
20279233 1 17988925573956578271
20528008 55 17489582376997614887
20645477 70 15140955128484901202
20711985 327 18113903749540423796
20715346 28 17561082471295406284
22485316 2 17676201381578189902
23402539 116 18130497575169467917
23402655 69 16081360843557717535
23557571 272 17846228708535972096
23559900 14 18130227051963690502
3248919 1 18411142419825601886
57812782 119 17917991672148732891
58051976 100 11963400643184806945
93112 12 12324248260386967690

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
7.48
1.2
1.06
0.96
0.19
0.05
-0.89
-0.77
0.93
-0.14
-0.67
0.09
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.529

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
