8335
  -OEChem-05042403073D

 36 38  0     1  0  0  0  0  0999 V2000
    1.9728    1.4777    1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    0.5699   -1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.7105   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -1.1011    1.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767   -1.9866    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.4574    0.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1294   -0.2060   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -1.5009   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.8423    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -0.5930    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.3405   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.3417    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -1.9183   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    0.2310   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    1.4630   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -0.6698    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061    2.6276    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.4824   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -2.2993   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    2.5903    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248   -0.4183    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    0.1571   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -0.8781    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -2.4157   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -1.1227   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    1.1556   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027   -1.1182    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    3.3976   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    0.9302   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -1.4415   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   -3.1375   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -2.6002   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    3.2440    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   -0.6709    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370    0.3520   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    1.0660   -3.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  2  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 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8335

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
8
50
119
68
117
81
70
30
100
126
16
122
94
38
64
127
123
97
55
116
34
128
56
18
60
59
104
57
62
61
86
124
39
110
120
41
67
28
121
14
125
40
54
85
102
46
65
115
51
118
82
35
53
49
26
52
3
10
71
2
113
83
66
93
98
130
31
19
74
87
103
36
99
5
107
32
114
43
69
101
111
75
6
90
33
58
11
45
96
17
109
106
76
88
84
78
15
7
42
129
89
112
44
79
91
108
72
80
105
73
37
131
77
21
92
27
23
4
9
22
20
48
25
13
24
29
63
12
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.28
10 0.47
11 0.15
12 0.09
13 0.45
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.06
2 -0.16
20 -0.01
21 -0.15
22 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.57
5 -0.57
6 0.32
7 -0.12
8 0.06
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 1 9 15 17 20 rings
6 12 14 16 18 21 22 rings
6 2 7 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000208F00000001

> <PUBCHEM_MMFF94_ENERGY>
45.7817

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18193288609494006460
10369192 42 17971477553407419436
11132069 177 17168139062143812453
11405975 8 18410012109578209659
11578080 2 18119274949393042472
12236239 1 16917066663819383742
12403259 415 17967814925545151629
12616971 3 17632296761980334735
12633257 1 18131356284665317831
12644460 14 18131356327625039910
12895836 83 17683542989065399980
13134695 92 18272081657102195128
13533116 47 18341899597636505795
13544592 145 18113903736354873835
13583140 156 18057605563126976291
13631057 29 12037458309319849361
13675066 3 18041000674315993595
13911987 19 18266767739429175958
14289901 80 18339920519545269057
15219456 202 18260545645021559662
15536298 74 18113338622085757055
16752209 62 16225761896388516051
16945 1 14549015507620875855
17349148 13 16343704305144435183
17980427 23 13037745523759064402
1813 80 17559689334740266198
18186145 218 18113899334445574353
18222031 100 17987519217523924526
18785283 64 18335979874393335372
192875 21 17632300038370644411
19765921 60 16841612837398501912
20369508 70 18335419028646984722
20645477 70 18413389838730804311
20832881 197 18191307078570112875
21033648 29 18259978284701598121
21041028 32 18200875054946965680
21065201 7 17168143434193809651
22182313 1 17749376070908478541
23175994 123 18268713805641599806
23557571 272 17823424966651652435
23559900 14 17749394758132030063
312423 11 18060149716927218953
3286 77 18337392647285706918
394222 165 17273688952541748776
4409770 3 15181554354495294549
474 4 17843395434564466265
495365 180 18411694409064831338
5104073 3 18335708247813279331
5895379 119 16843346496257192993
6049 1 18114456777781683773
633830 44 18261099760860249461
6823239 73 17530972392581726372
7471813 234 17846780655141383936
7495541 125 18186522077386689766
7615 1 17418381280931936673
8272917 22 18202289108182443102
9841814 1 18338793421453554978
9971528 1 17846214402543020314

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
9.34
2.32
1.69
7.12
0.56
0.2
-1.3
-0.35
-5.06
-0.32
0.49
0.05
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.735

> <PUBCHEM_SHAPE_VOLUME>
227.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$