66728484
  -OEChem-05052410073D

 36 38  0     0  0  0  0  0  0999 V2000
   -4.4310   -1.9146   -0.7624 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321   -1.0799    0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    0.2721    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -0.1772    0.9589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    0.8620   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -1.1645   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    0.9527   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    0.5480   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -1.7548    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    0.3121    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.1761   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    0.8437   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -0.3043   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    1.6817    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -0.5904   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    0.2370    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    1.3908    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -1.2906    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.9552   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    0.5325   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -1.3271   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.7066   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    2.0135    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    0.8849   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    0.9220    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -0.5343   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -2.8113    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -1.6955    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124    0.4421    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    0.7780    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    2.2660   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    0.8304   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -0.9622   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    2.5727    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    2.0521    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167   -1.7912    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66728484

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.28
11 0.14
12 -0.14
13 -0.15
14 -0.15
15 0.04
16 0.23
17 -0.15
18 0.23
2 -0.56
3 -0.81
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 0.27
6 0.27
7 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 4 acceptor
5 1 4 15 16 18 rings
6 12 13 14 15 16 17 rings
6 2 3 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03FA322400000001

> <PUBCHEM_MMFF94_ENERGY>
29.7654

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 14490188323571788521
10912923 1 18411708694363733196
12107183 9 17765439738337873920
12236239 1 18335423482438133261
12596602 18 17988925574325603546
12633257 1 16917065607146548767
12839892 36 17988926673711046639
13167823 11 18411699864000227698
13288520 33 18259704506337573173
13533116 47 18335704995927280660
13551218 46 18410856529607284303
13583140 156 17774427300733553316
13668630 136 17022624186500890323
13685833 64 17676492769703306363
1420 369 18260831488222772494
14251732 16 18342454893900098992
14251764 18 18202569501555388851
14341114 176 18131353012079358904
14341114 328 18060706095469751276
14528608 73 9007053556876620226
14848160 23 17313099765575686306
14849402 71 18200023097409666336
15716309 27 18335420166865532746
15880784 105 18410857642425248784
17780758 139 18271803488822969729
17834072 33 18409731785426101580
17844677 252 18041000622571288356
17857418 61 18409727369814534463
17862501 102 18411984671818851533
17870717 6 14706928441185620449
17959699 21 9439402428129032510
1813 80 18040729042803179860
18222031 100 17094961048472031372
19377110 9 18342171215652846008
193927 3 17603877688488461716
19784866 240 17822015332720744351
200 152 17676486159501049181
20281389 69 12247685954309490835
20432913 95 18186804660375064640
20645477 56 14405185058032581589
20645477 70 17022624212597754516
20871999 31 12179843909728050445
21065198 48 18412831287050838404
21267235 1 18409452462739611798
21673915 165 18411418410308949742
22079108 93 13254795763654728029
22224240 67 15267347340683855103
23366157 5 17837773688216595697
23402539 116 17894910719969506101
23522609 53 18045814246261102236
23559900 14 18339352093588076161
314194 84 18261115213662060876
32948 21 11530478939433291948
351380 3 18259983781716236194
4214541 1 18412544275713505652
49783359 22 18410291410673668734
5104073 3 18272081648712623872
542803 24 10519988162176905356
559249 180 18334293141983246149
573450 72 18342740693592410913
5924683 9 18342173362951585325
67856867 119 18268149931911987892
7495541 125 17989484156281668336

> <PUBCHEM_SHAPE_MULTIPOLES>
358.45
15.33
1.8
1.01
10.83
0.39
0.04
6.24
-3.97
-0.52
-0.05
-0.41
-0.07
-1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.653

> <PUBCHEM_SHAPE_VOLUME>
206.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$