123826
  -OEChem-06042102383D

 44 44  0     1  0  0  0  0  0999 V2000
    1.9078    1.4394   -0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -2.6374   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -0.9994   -0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    3.1805   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.7960    2.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -3.0298   -0.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -0.7279   -1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -0.2805    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093   -1.5300    0.7163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    1.3482    0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090    2.3110   -1.2101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.7589   -0.0123 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2626   -1.3974    0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3515   -0.4908   -0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8881    0.6950    0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2163    0.9363    0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2172    1.8834   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.3425    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -2.6015    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    2.1066    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    1.5471   -0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7349   -3.2404    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    0.1080   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -0.7841   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.6313    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.5004   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    0.7418    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    0.9663    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -1.3127    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    1.5790   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635    1.9428   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.8565   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -3.0181   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -0.9947    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    3.1592    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    2.0592    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    3.4395   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.5956   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -3.8967    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -3.8279    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -2.4749    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    3.2904   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    1.9840   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -1.6542   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 44  1  0  0  0  0
  8 23  2  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 11 21  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123826

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
63
105
66
20
59
121
114
40
5
65
14
29
110
115
2
108
90
16
36
41
77
69
70
102
78
9
122
37
62
116
17
24
106
95
42
81
92
120
35
21
97
99
84
72
43
7
34
51
112
111
18
91
100
73
10
31
60
22
113
46
47
86
85
44
88
15
101
45
76
87
75
83
118
67
98
13
119
89
53
12
96
3
68
104
58
28
8
107
48
103
23
27
61
82
94
79
55
26
19
33
109
50
74
56
93
6
71
25
32
117
38
30
39
4
57
64
49
11
54
80

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.73
11 -0.99
12 0.3
13 0.28
14 0.28
15 0.58
16 0.28
17 0.28
18 0.57
19 0.57
2 -0.68
20 0.06
21 0.33
22 0.06
23 0.66
29 0.37
3 -0.68
32 0.37
33 0.4
34 0.4
37 0.4
4 -0.68
42 0.36
43 0.36
44 0.5
5 -0.57
6 -0.57
7 -0.65
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 7 8 23 anion
6 1 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0001E3B200000001

> <PUBCHEM_MMFF94_ENERGY>
40.8707

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17827086400570897035
11370993 70 18336259068219977773
11725454 13 17531239517888221024
12788726 201 17417546760328680593
13583140 156 17385446544262642536
14251751 93 18340759369597366751
14363568 33 16749887321070223409
14787075 74 18341326786480435911
17349148 13 18341885265225027258
17492 54 18265600160768769647
18186145 218 18340772520317825772
20775438 99 16475664641611275783
21634736 98 18127973014192729182
21641784 216 17682975640136305684
22907989 373 18121523472152118237
23419403 2 16769576168066752489
23558518 356 17986126105793614483
23559900 14 18343578517653492834
238 59 18267024951122118379
3060560 45 18191581943797603764
352729 6 18342750598003234474
4280585 95 17047391497724185239
469060 322 17684387421761773515
58051976 378 18269832017235190252
9709674 26 18342183254224617758
9981440 41 18338786944479284074

> <PUBCHEM_SHAPE_MULTIPOLES>
411.43
8.13
3.7
1.17
1.81
1.64
-0.25
-4.66
2.2
0
0.02
-1
-0.02
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
827.999

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
