146152925
  -OEChem-06142410163D

 46 49  0     0  0  0  0  0  0999 V2000
    0.5300    0.4929   -1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    0.4477    0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -1.4968    1.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -0.8395    1.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    0.8343    1.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -2.4592    0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -2.4730   -0.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.5712   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399   -1.0613   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564    2.9664   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248    2.2541   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794   -2.3397   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -1.0194   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -0.7095    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    0.3238    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    1.3901    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -1.1659   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -0.6040   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419   -0.1978    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -0.1413    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    0.4288    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    0.3465   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    1.3257   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.1260   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    1.4914   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -0.7666    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    3.7859   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.1154    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8540    1.9287    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    2.5917   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -2.8879   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059   -2.9643   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641   -0.7694   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6649   -0.6754   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    2.0540    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    1.9873    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -1.3580   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    0.2319   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    0.7210    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510   -0.6774    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.6318    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -0.9823    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    0.6297    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    0.8186   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876   -0.4785   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.8360    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  3  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152925

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 -0.2
11 -0.2
12 -0.2
13 -0.2
14 0.1
15 0.01
16 0.48
17 0.23
18 0.09
19 0.09
2 0.29
20 0.06
21 0.57
22 0.2
23 -0.2
24 -0.18
25 0.1
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.34
30 0.1
31 0.1
32 0.1
33 0.1
34 0.1
39 0.37
4 -0.34
46 0.18
5 -0.73
6 -0.21
7 -0.21
8 -0.09
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 24 hydrophobe
1 5 donor
3 2 3 14 cation
3 2 4 15 cation
5 2 3 4 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DDD00000001

> <PUBCHEM_MMFF94_ENERGY>
28.7377

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.948

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410856534392355264
10835480 77 18335701616104627232
10906281 52 17630618812341581777
11315181 36 17603589667923745036
11796584 16 18200028409112566187
12373685 5 18041547084266326314
12516196 113 18343302565614484192
12596602 18 18342740698209151334
12616971 3 14707222010806138750
12954195 1 18270108021600030245
13073987 5 18113624460543655434
15064986 266 18262531312056884803
15183329 4 17313100808994646890
18222031 100 15913036583108391416
18927931 339 15339116840905121581
20511986 3 18040146301967563906
21150785 3 18341612659271230692
220451 1 18201444648834687074
23081809 10 18334574612406533314
23198884 109 17894630323377492815
23559900 14 18411412891202134800
24771293 8 18040438811301288820
2838139 119 12035443960936351271
300161 21 18186525371747769304
3004659 81 18115311051768417546
3009799 131 17022617602611183990
34797466 226 18201733859706874236
4015057 19 18259990408956483449
4073 2 18186527596445818498
4169191 19 16806183175844177668
4325135 7 18411702119227238998
5283173 99 18263642874888574736

> <PUBCHEM_SHAPE_MULTIPOLES>
458.15
20.9
2.71
1.19
27.49
0.33
-0.02
1.86
-6.15
-1.3
-0.3
-1.06
-0.24
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.765

> <PUBCHEM_SHAPE_VOLUME>
262.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
