656186
  -OEChem-05072417203D

 42 44  0     1  0  0  0  0  0999 V2000
    1.3920    0.2856    2.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.6777    1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -1.7142   -1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.1434   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    1.9153   -1.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    1.9314    0.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    0.5193    1.1789 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1282   -0.0464    0.4671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5488   -0.1714    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    1.1802   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -1.0303   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -1.0531   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.2707    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -0.0180    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    1.1464   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -1.8001   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    3.6861   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.7609   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -1.6458   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.0185   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -1.1748   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -0.9148    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920   -2.0524    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    2.6159    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    0.6634    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.7985    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -1.2975    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -2.4812   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    3.9770   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    4.3494    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    3.8681   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -0.6533    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -2.2135   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -0.2405   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316    0.9074   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -2.0907   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -1.3356   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626    0.0180    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -0.7936    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541   -2.1811    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409   -2.9961    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7893   -1.8447    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656186

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
22
47
25
18
45
5
27
39
58
35
1
73
17
13
69
12
55
28
11
15
49
8
54
6
46
20
16
57
42
30
7
40
29
4
53
67
41
19
3
36
51
33
24
65
34
62
59
23
32
38
14
31
44
26
9
56
10
66
37
21
72
70
50
60
63
48
68
61
52
43
64
71

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 -0.12
11 0.42
12 0.09
13 -0.04
14 -0.15
15 0.71
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.68
20 0.28
24 0.4
25 0.15
26 0.4
27 0.4
28 0.15
3 -0.57
32 0.15
33 0.15
4 -0.43
5 -0.57
6 -0.87
7 0.79
8 0.48
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 cation
1 6 donor
5 6 7 8 10 13 rings
5 7 8 9 11 12 rings
6 9 12 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
000A033A00000002

> <PUBCHEM_MMFF94_ENERGY>
57.4303

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17274251893805437543
10948715 1 11530776889778001372
11640471 11 16591402138790112916
12035758 1 18342169020608053666
12236239 1 16008744706187106314
12633257 1 15482956060205153163
13103583 49 16559034900270032543
13140716 1 17843375613954559106
13464513 79 18411696625442185011
14251764 30 18336555962272309835
14790565 3 17475512149782875632
15238133 3 16558210279713560899
15527383 91 17917996062127561867
16945 1 16978422445244556576
17357779 13 18411409601393926637
1813 80 18130805437728958597
18785283 64 18194123151255815421
20645477 70 18120071018130342893
20739085 24 18200888347648934281
22182313 1 18268687503051148756
23402539 116 18187926110706240764
23419403 2 17462323340261422896
23557571 272 18265046946941991844
23559900 14 18050840023358085070
2748010 2 18126254537532168749
2838139 119 12757149082239897143
3737641 26 18199479770169932727
5104073 3 17915453905561453074
7495541 125 18188215411060837995

> <PUBCHEM_SHAPE_MULTIPOLES>
439
9.13
2.69
1.63
7.4
2.35
-0.41
-7.73
-1.01
0.39
0.52
0.48
-0.15
2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.307

> <PUBCHEM_SHAPE_VOLUME>
241.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$