146152616
  -OEChem-06142410153D

 39 41  0     0  0  0  0  0  0999 V2000
   -3.4749   -2.8552    1.0735 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -2.7299   -1.0320 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -3.4085   -0.4413 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    2.7158   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.1801    2.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605   -0.3993    1.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    0.7914   -1.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -0.0083    0.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -0.7006   -0.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.3125    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    1.6190   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -0.4915    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.4478   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    0.0230    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    0.6709   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    1.4641   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    1.1301   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -1.0771   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -0.8002   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    2.3899    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780    0.0251    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -2.4761   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    2.4313    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649    1.2158    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -1.4702   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    2.1705   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.2488    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -0.4901   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -1.5443    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    0.8433   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.4288   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902    0.0232    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    1.0622    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.2234   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    3.3083    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160   -0.9103    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733    3.3786    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108    1.2988    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964   -2.0647   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  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 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  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 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  3  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152616

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.34
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.14
16 0.72
17 -0.2
18 0.01
19 -0.2
2 -0.34
20 -0.11
21 -0.18
22 1.2
23 -0.15
24 -0.15
25 -0.18
3 -0.34
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.18
4 -0.57
5 -0.21
6 -0.21
7 -0.73
8 0.33
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 25 hydrophobe
1 4 acceptor
1 7 donor
3 8 9 18 cation
5 8 9 15 17 18 rings
6 8 17 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61CA800000001

> <PUBCHEM_MMFF94_ENERGY>
29.6435

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18334856173383031206
10319926 262 18201429294790808288
10616163 171 18409445912044385099
11045977 3 18060411430706926072
11524674 6 17561076978269852694
11545043 162 18131630110447328906
117089 54 18189910888352039506
11720765 8 16120176053062556759
11796584 16 18201722826078536478
12107183 9 18337395945873844513
12236239 1 18041003946622663572
12553582 1 17530953696758034832
12616971 3 17458349645757412276
12633257 1 18410572885693006293
12643181 29 18340201900333606982
12788726 201 18121792878845642079
13009979 54 18261681475067351397
13140716 1 18267309923014818561
13167823 11 18261111936470288180
13540713 5 18193289709206049141
13583140 156 17203323442084165902
13690498 29 17749106639627123820
13782708 43 17846213397742446870
14341114 176 18342457050005706936
14420673 8 18411704249267604878
14866123 147 18410014360141520779
15042514 8 18337114574851327651
15131766 46 16373567204649289293
15230672 131 18194120712511463502
15348495 7 18130499817116204696
15537594 2 17749104466067365826
16110190 28 18410013260545328092
17492 89 18120658190961153039
17780758 139 18412542119797996792
1813 80 17168149996682324764
20580484 106 9006769841388426174
21033648 29 16056337075696146841
21049683 271 10879405315912282521
21267235 1 18260555527873293657
21781055 127 17986138247978163097
23035841 295 18261956259149217760
23366157 5 17828485009510926445
23522609 53 17970092005737587820
23559900 14 18130521780977894716
23622692 118 18267860765080866815
23728640 28 18410857694302654627
312423 11 18042972153845335725
335352 9 18408321077837805133
3383291 50 18336265743053661723
351380 3 17676485034488454752
397830 11 17916571172847313586
4017518 198 18272086041853011287
4073 2 18409450310971708546
4409770 3 18042393639379561165
5104073 3 18270971265821501752
5265222 85 18129667534464690142
5364581 5 18056179501026095424
5486654 36 18114188591771202195
559249 180 18408603665063287119
57527293 21 17344352400269339143
58260988 114 17023767709359928699
5924683 9 18271801393306294639
59755656 215 18200878362398662382
7226269 152 17989206997678940737

> <PUBCHEM_SHAPE_MULTIPOLES>
461.89
15.93
3.05
1.09
28.19
1.99
-0.26
4.08
-1.1
-4.68
0.44
0.64
-0.01
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.929

> <PUBCHEM_SHAPE_VOLUME>
258.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
