4826
  -OEChem-04182407453D

 37 37  0     1  0  0  0  0  0999 V2000
    0.9001    0.1186    0.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.0828    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -2.2135    0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    1.9101   -0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -4.1128   -0.9306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.2526   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -0.0124    0.3597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4309    1.5131   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    2.4914    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    1.0974   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -0.3274    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -0.9674    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.0774    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -0.3268    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    1.1610   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -3.2294   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    0.6921    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    2.1134   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.8128   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.3741   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.6450   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    1.7219   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    3.3996    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    2.6428    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    2.4219    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    0.1934   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    1.0428    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    1.9513   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.4743    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.4707    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.2396    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -1.9949    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -2.3116    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -1.2826    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.4081   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.5502    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    3.0945   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  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
 11 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4826

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
53
68
29
25
32
39
3
59
8
50
38
65
44
66
17
14
55
58
37
40
30
43
49
18
41
12
63
46
45
13
26
34
60
35
21
64
31
67
33
47
48
52
27
36
9
11
57
1
15
10
28
54
51
7
69
61
56
42
62
4
24
6
20
19
23
16
5
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.7
12 0.55
13 0.1
14 -0.15
15 -0.15
16 0.62
17 0.16
18 0.16
2 -0.55
3 -0.51
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 -0.56
7 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
4 1 2 3 12 cation
4 6 8 9 10 hydrophobe
6 4 13 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000012DA00000002

> <PUBCHEM_MMFF94_ENERGY>
74.3817

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.555

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18190176781133716869
11833330 49 17619058877509287515
12173636 292 18339920540698196613
12500047 106 18269557294542953412
13681431 1 17554337907925385583
14123255 52 18411135874390674000
14415576 193 18336266743252604553
14648413 74 18049161073302414779
15502722 9 18268996384329979399
15775835 57 18261112997538466760
17134986 127 18411420609379281854
17539 30 17768524246216423758
18186145 218 18060143166885964112
20233049 118 18410012148143841952
20645476 183 18336547221849786530
20645477 56 18198067074127237616
20671657 1 18269558230402718767
21524375 3 18334296491356260122
22620623 9 17697337444213174678
23557571 272 17697047190460453892
23558518 356 17757550034050433880
23559900 14 18122620553377004435
23598291 2 18042105683402188770
2637199 183 18187939386624388300
298252 57 18335425698730740882
3060560 45 18410014295516070798
458136 41 18270415896928293915
633830 44 17918278653532525569
7097593 13 17678435507506793354
7164475 11 18052524767145646598
7364860 26 18194967344278598151
7808743 9 18122061181110878464
7832392 63 18263641943507983528
81228 2 17618780701077971026
84936 31 17985535655175536311
9925002 15 17545612609265511159

> <PUBCHEM_SHAPE_MULTIPOLES>
345.53
7.65
3.52
1.12
2.2
3.98
0.01
-6.01
0.46
0.2
-1.22
-0.92
-0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.687

> <PUBCHEM_SHAPE_VOLUME>
195.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$