59273262
  -OEChem-10101916103D

 34 34  0     0  0  0  0  0  0999 V2000
   -5.3594   -2.3201    0.1729 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.8517   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.1292    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    2.5010    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -0.4473   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    0.2777   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.3105    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.8594    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -0.8251    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    1.5151    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    1.8176   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095    0.3795    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    1.5496    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    1.1253   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    1.3270   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055   -2.8037   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506   -0.5823   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -1.5591    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -2.3870    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -1.7958   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    2.4603    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    2.6017   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    2.2548    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -0.6325   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759    0.4261    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    2.4870    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    1.8565   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    0.6419   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -1.9869   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -3.0732   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -3.6724   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.5926    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259   -3.1041    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081   -2.3779    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  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
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59273262

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.33
10 -0.15
11 0.28
12 -0.15
13 -0.15
14 0.28
15 0.78
16 0.23
17 0.71
18 -0.14
19 -0.3
2 -0.43
20 0.15
21 0.15
24 0.37
25 0.15
26 0.15
3 -0.43
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.55
7 0.12
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 19 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0388702E00000001

> <PUBCHEM_MMFF94_ENERGY>
44.3803

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 11891322129120569032
10595046 47 18335990869024628476
10912923 1 18340498844938700417
11809386 21 18411419540507632779
12107183 9 18265057920636609385
12555020 224 17749106712161578115
12596602 18 17989205954222784378
12839892 36 17988927781786222215
13073987 5 18411421755903863633
13167823 11 18409733992664680325
13533116 47 18336828713890302456
13955234 65 18122630723654541448
14251751 18 18201996646642752178
14347332 77 18411135870596587431
15188451 53 18131340934341250255
15250474 111 18337670927113165830
15348495 7 17632854243770488810
17857418 61 18409166623152988198
20028762 73 18411696574314761642
20621476 91 16414908764296055447
21585483 132 18114727287950559778
21728266 224 18343581876006649367
220451 1 18335996310716277524
22950370 63 18334017177080681384
23402539 116 18341333379350070429
23522609 53 18045817565922818284
23559900 14 18268422615929102009
23590187 198 18408042900995011769
3004659 81 18334022679292328124
314194 84 18186810171076510056
351380 3 18260548896897462826
465052 167 18410299107919922534
5104073 3 18059584641202564785
531348 171 18187076214399250077
559249 180 18409729539542996291
573450 72 18413674603984760265
57483677 66 18408325496852691552
76465 3 18410291440807284461
7970288 3 18335415747344958434

> <PUBCHEM_SHAPE_MULTIPOLES>
366.4
16.95
2.87
1.03
15
1.04
0.14
13.39
-1.35
-1.23
0.1
0.1
0.47
-3.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.101

> <PUBCHEM_SHAPE_VOLUME>
217.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$