146152921
  -OEChem-06142410163D

 36 37  0     1  0  0  0  0  0999 V2000
    3.7385    2.2587   -0.9132 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    2.2148    0.8978 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.3989   -1.0463 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    0.1107   -2.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -2.3774   -0.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -2.6860    0.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -0.1779   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -1.2192   -0.3617 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -1.7343    0.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.2817   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -0.7931   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -0.2994    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -0.7220   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360    0.5997   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -0.2246   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    0.2823   -0.4664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6393   -0.3985    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.8001   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568    1.5361    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -0.3753    1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -1.2153    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5474    2.3033    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.1938   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -1.4519   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    0.3161    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -0.8287    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.0544    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.7154    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592   -0.0138   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720    1.1648   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    0.0126   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.4393    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.1679    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -1.4722   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -1.4709    2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712    2.9838    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  3  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152921

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
146
152
11
130
16
138
18
126
106
111
136
27
24
5
80
100
91
141
81
76
123
137
71
109
142
50
161
55
30
124
17
43
15
158
105
155
67
48
63
7
54
97
45
122
4
65
13
78
104
21
31
133
110
47
20
127
156
1
69
113
135
132
107
144
118
157
22
115
117
77
41
160
82
37
98
74
10
73
62
57
102
85
70
3
40
147
114
154
153
58
26
134
66
34
39
52
29
83
56
53
108
112
60
32
125
61
159
93
151
99
90
131
36
33
140
14
95
150
75
64
89
8
12
42
148
103
6
87
129
59
84
25
128
92
44
9
51
88
143
139
49
72
119
120
149
116
46
68
28
96
101
121
86
94
23
79
145
35
38
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 0.23
11 0.09
12 0.09
13 0.06
14 0.2
15 0.57
16 0.48
17 -0.33
18 1.02
19 -0.2
2 -0.34
20 -0.15
21 0.14
22 -0.18
3 -0.34
32 0.37
33 0.15
34 0.27
35 0.15
36 0.18
4 -0.57
5 -0.21
6 -0.21
7 -0.73
8 0.3
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 22 hydrophobe
1 4 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 8 9 17 20 21 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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DD900000002

> <PUBCHEM_MMFF94_ENERGY>
19.0679

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18343586248325860043
10595046 47 18194122047754837847
10912923 1 18336546135302214535
11089746 13 18343576331393754909
11140007 195 18272083886285043922
11370993 144 18186804711999048663
11405975 8 18409730685924899819
11552529 35 17903919199246242847
12107183 9 18337673018767020083
12403259 118 18059851800947528903
12553582 1 15430028885821230159
12616971 3 18334296474534996121
12633257 1 18408885118459451887
12778500 126 18260838068134165388
12892183 10 18123187067815502517
13073987 5 18337954622650784803
13103583 49 18335698338659276743
13167823 11 18263641921474374199
13533116 47 18118118302258978267
13675066 3 17703788141336191982
13785724 45 18124602972747563006
14223995 32 17982731870771816017
14341114 176 18334858311638466876
14739800 52 17914327141781017568
15238133 3 18130792230910517753
15461852 350 16630235983144438757
15475509 84 18342736278551426952
15527383 91 18040718043354874383
15537594 2 17022616459797098907
15885798 251 18334006186422505068
17818456 19 18342741784435125937
17844677 252 18338523053067053515
17868525 174 18413385427994784896
1813 80 16298659577033348054
18222031 100 15719665563173031431
20715895 44 18130232532727498057
20775530 9 17098312235354732098
20832881 197 18113897131037856346
21065198 48 18337391659828207951
21344244 181 13407084630925001616
21774942 28 15553610557046884401
22950370 63 18186517696641399734
23503953 91 18413107260268985619
23522609 53 17969527985593108692
23559900 14 17845110505373912159
23569943 247 17313929819751735611
268830 7 18260826046604716677
2838139 119 17774997952528687697
3117164 225 18410293610082039737
3421961 26 18261945341316055434
445580 126 18199757943339978089
5104073 3 18335983168184501785
6913067 236 12751234774913245442
8509985 295 17988924470271322136
9841814 1 17822839971042680744

> <PUBCHEM_SHAPE_MULTIPOLES>
400.15
15.53
2.59
1.39
10.01
0.52
-0.11
1.62
-7.11
1.69
0.01
-0.6
0.24
-2.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.576

> <PUBCHEM_SHAPE_VOLUME>
229.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
