70006126
  -OEChem-05062423243D

 44 45  0     1  0  0  0  0  0999 V2000
   -0.5842    4.1505    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -2.4530   -1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -0.4868    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -4.0488    0.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -0.9297   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    1.6565   -0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    1.1366    0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3334   -0.2487   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    2.6369    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807    3.1860    0.0523 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1681    2.1485   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -1.2605   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    2.0854   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545   -1.3945   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -2.0619    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    1.2929    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    1.8638   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.3300   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -2.9972    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    0.2789    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -3.1314    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    0.8496   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    0.0572   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    1.0056    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -0.1621   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -0.6333   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    2.2075    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    3.4893    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    2.0577   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    3.7021   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    2.3469   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.7579   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    3.1026    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -0.7739   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -1.9651    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    1.4673    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    2.4724   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    4.8530    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -3.6146    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    0.6870   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -1.8119   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.1941    2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -4.5095    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.9375   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5 23  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70006126

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 0.42
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 0.08
21 0.08
22 -0.15
23 0.08
29 0.36
3 -0.53
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.15
4 -0.53
40 0.15
41 0.45
42 0.45
43 0.45
44 0.45
5 -0.53
6 -0.9
7 0.27
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
6 12 14 15 18 19 21 rings
6 13 16 17 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
180

> <PUBCHEM_CONFORMER_ID>
042C356E00000001

> <PUBCHEM_MMFF94_ENERGY>
49.0763

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18124035624488673620
1100329 8 18123470746052731896
12156800 1 16470289012749373072
12553582 1 17257655517645820708
12596599 1 17631749191619089559
13122387 1 18411135801434005366
13140716 1 18196374715162960152
14081887 123 16680043533797993218
14178342 30 17908131089179461272
17093844 170 16825011453022207013
17492 54 18266724960842276855
192875 21 17761747603877106183
19930381 70 18337105675204421123
21236236 1 17764592410659527204
21421861 104 18122919624539639833
238 59 18193810774089390645
5282274 181 17762084393816587555
6438718 38 17770232853368756630
70251023 43 18126574410028325559

> <PUBCHEM_SHAPE_MULTIPOLES>
439
5.42
5.05
1.36
0.27
1.19
-0.05
0.13
0.05
-1.7
-0.64
0.57
-0.56
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.961

> <PUBCHEM_SHAPE_VOLUME>
247.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$