11198061
  -OEChem-04242421313D

 35 36  0     0  0  0  0  0  0999 V2000
    6.1066   -0.4161   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    2.7729    0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899    1.7642   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.9445    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.6973   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.3339   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    0.2395    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.0252    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   -0.1527   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    0.5955   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -1.4440    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -1.5463    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -2.1920    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047    0.5198   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.2375   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    1.2815    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0953   -0.2924   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -1.9892   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.7153    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -3.1550   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    1.6827   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -2.0184    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -2.1665    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    1.7070   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -3.2773    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    2.2691   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9491    0.3928   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559   -0.9062    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1556   -0.9069   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735   -2.0501    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735   -2.0498   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -3.1461   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -3.1463    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -4.1004   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11198061

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.28
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.42
16 0.69
17 0.44
18 0.06
19 0.23
2 0.18
20 0.57
22 0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.37
3 -0.57
4 -0.57
5 -0.55
6 -0.49
7 -0.57
8 -0.51
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 7 8 20 cation
5 2 7 8 17 20 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
14

> <PUBCHEM_CONFORMER_ID>
00AADE6D00000002

> <PUBCHEM_MMFF94_ENERGY>
44.2548

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.644

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194683667107472486
10595046 47 18268710691447301861
11315181 36 17775291607146192801
11719270 70 17847062160056739630
11796584 16 18060424650911571254
11858739 19 18272936012012455454
12107183 9 18125448509899716304
12236239 1 18412825815383471793
13073987 5 18340770450164454369
13167372 99 18271812293754411641
13167823 11 18338232768959353562
13533116 47 18342174471243077928
13785724 45 18127137373230574246
14341114 176 18407762546878359629
15183329 4 18342463629330634080
15196674 1 18338797926219795490
15250474 111 18128525162746928790
17844677 252 18338805622917715225
17857418 61 18341894087077355354
20281389 69 18335137613952842177
20645477 70 18334855039769913258
21065198 57 18267021837234100217
21267235 1 18409172099288862763
21279426 13 18408602535070098422
21315763 28 18411981365020977253
21315764 268 18410006658917356813
23081809 10 18131631214127459709
23402539 116 18272366516571300517
23536379 177 18411419527010677993
23559900 14 18412538833984342400
3004659 81 18335139791690561242
3014965 18 18410291389499610182
328311 84 18187089451272353875
335352 9 18410575093263569941
3421961 26 18412260637069816304
3545911 37 18410575111097670345
4072396 5 17275386495463351148
4073 2 18114748264780848674
4214541 1 18410575119260557889
5104073 3 18342181110671726371
559249 180 18411979174303235447
59755656 215 18409732833118488710
59755656 520 17530961419584156131
6299153 45 18198632038177747537
633830 44 17677327350283650200
9965369 4 18341896247218980801
9971528 1 18040434442754948668

> <PUBCHEM_SHAPE_MULTIPOLES>
408.21
18.94
2.78
0.6
3.75
0.68
0
3.93
0
-4.64
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
827.755

> <PUBCHEM_SHAPE_VOLUME>
239.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$