65064110
  -OEChem-04192418313D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.7266   -0.2416   -1.7850 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    1.5553    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    1.8616   -1.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.1195    0.2111 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6484   -0.8470    0.7209 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.5432    0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6517    0.2585   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -0.8482    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -1.8248    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -1.7212   -0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8509    1.2808    1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    1.3882   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -3.2001   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -0.9762   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    0.3129   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -0.1099    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    1.0675   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    0.2364    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737    1.3966   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    0.9875    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.3322   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.9569    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -1.0688    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   -0.9676    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -2.0047   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -2.7746    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -1.6989   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.7485    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    2.2892    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    1.3871    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -3.3381    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -3.7961   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -3.6350   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    2.1037   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    1.3904   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -0.0780    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9538    1.9802   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    1.2529    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65064110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
36
68
70
123
49
106
67
58
62
126
91
65
59
128
86
63
31
81
130
89
143
102
104
23
124
69
134
42
103
113
64
14
108
73
79
131
76
25
72
24
15
141
57
118
47
75
22
30
99
122
139
66
109
40
26
127
34
21
119
52
120
142
19
125
78
16
12
137
116
138
100
27
88
92
146
61
144
82
5
90
94
39
28
13
145
18
41
3
87
35
32
37
54
140
33
129
55
132
150
95
60
147
77
121
112
111
114
56
93
1
151
11
117
53
50
84
6
74
115
29
135
17
110
105
44
43
98
148
46
71
149
133
38
8
7
107
20
51
97
4
136
96
80
45
83
48
85
10
101
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.45
12 0.66
14 0.2
15 0.04
16 0.23
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
3 -0.57
34 0.5
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.81
5 -0.57
6 0.06
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 12 anion
5 1 5 14 15 16 rings
5 4 6 7 8 9 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03E0CCAE00000002

> <PUBCHEM_MMFF94_ENERGY>
43.7827

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18131348639422934577
10730089 43 17894352159446255437
11543360 7 14907892825234023129
11640471 11 17846490409836322759
12236239 1 17417520316199181655
12363563 72 9367352552015226100
12596599 1 16702302394565745153
12633257 1 17385714811798004528
12707595 3 9583514317627624975
12788726 201 17983556783243620087
12892183 10 15936401230493583657
13544653 18 9583517628979130827
13828863 39 17242470540253617164
14251764 38 18050567344480307805
14251764 75 18045796842352297724
14341114 328 16153997936158343348
14848178 96 18130216181317666376
15188451 53 14779837117585345177
15342168 16 18409169926230622589
1798214 55 18412543236405071696
1813 80 17054719820016899438
18186145 218 18342739593896283830
18785283 64 18261958440513270666
19107657 9 18343020012273817462
193927 3 7997693137750849417
19862831 5 16272207496433237139
204376 136 18411419505741758063
20626108 58 10881686853103358141
21033648 29 18114449068526572301
21033650 10 15195299594125579475
21065199 12 17385725768549596737
21120745 212 17179988721751874382
212847 35 18272086080733900488
21475661 188 17826223000527908021
21503847 285 18261675874651101602
21524375 3 18273490165409144111
21756936 100 18271526523946950710
22854114 59 18261395520766363175
23366157 5 16627447446111626279
23526113 38 11743543397685694375
23557571 272 14261058857676526899
23559900 14 16517097198846082379
25 1 18202565081353799674
2637199 183 17203332199823182239
3004659 81 11743845750524518340
3472631 163 17418088845225644657
465052 167 7997673329984283073
474 4 18342454807684397651
49207404 50 17967540055774565391
4921388 177 15554445245243691461
4990 188 12966835807139090807
5104073 3 18335977640393228842
57724786 102 18336274456956274644
633830 44 18059303058614203447
76465 3 9655308016269637716
7808743 9 18191873542313307700
7970288 3 8430327839451850600
90316 7 15213298574313905111
960060 61 11312049954900522611
9971528 1 17630882712565233278

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
10.44
2.28
1.46
3.03
1.36
-0.06
-7.24
1.04
-1.8
-0.12
0.59
-0.47
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.8

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$