146152950
  -OEChem-06142410163D

 47 49  0     0  0  0  0  0  0999 V2000
   -3.7633   -4.5744    1.0335 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -2.9786    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.6293   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -1.2837   -2.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.4001   -2.4605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -1.0736   -0.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    4.3375    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    4.9688   -0.5468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.8079   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -1.6881   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732    0.1091   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.9350   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -0.6150    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.8033   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.3071    1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -1.5250   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -0.6648   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -2.8456    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    1.6431    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -1.1249    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    2.8703    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830   -3.3058    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.0575    2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -2.4455    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    3.0776    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    4.0678   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    5.0031    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -2.5496   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -2.1087    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.5769    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    0.9384   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.5577   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.0691   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -1.0857    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -1.4238    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -0.0994   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -3.5743    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    1.8722    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    1.3120    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -0.4697    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735   -2.8049    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    1.7234    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    2.4475    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    4.3236   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    5.2477   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    4.3405    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    5.9117    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 23  3  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152950

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
10 0.09
11 0.09
12 0.06
13 0.2
14 0.57
15 -0.2
16 0.12
17 0.08
18 -0.15
19 0.46
2 -0.57
20 -0.15
21 -0.18
22 0.19
23 -0.18
24 -0.15
25 -0.3
26 0.14
27 0.26
3 -0.36
36 0.37
37 0.15
4 -0.21
40 0.15
41 0.15
42 0.18
43 0.15
44 0.15
5 -0.21
6 -0.55
7 0.31
8 -0.71
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 6 donor
1 8 acceptor
5 7 8 21 25 26 rings
6 16 17 18 20 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B61DF600000001

> <PUBCHEM_MMFF94_ENERGY>
54.4287

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 17762630886590746779
10256941 240 17828185615724824804
10319926 262 18339633444385333674
10670039 82 18265071171100555406
10937287 8 17760093912967455765
1100329 8 18337972150992724221
11059845 2 17901932060165608210
12107183 9 17611185958075568202
12788726 201 18260278433942988939
13561361 72 18412823586633581768
138480 1 15670140926774611253
14289278 72 18049990105798258914
14739800 52 18194384624960050394
14790565 3 17183080045816869655
15419008 47 18131361834137130170
15463212 79 18118970183262327273
15961568 22 18196097866071658340
16067690 210 18261657238904439504
19930381 70 17834403693371328757
20101258 96 18265636405987217891
21033650 10 17972917741714409622
21133410 221 17769896274083874632
21304253 13 18267326351560313531
21344244 246 17694199464272085511
21859007 373 18272086038454536934
22956985 138 17468755646978005379
244849 19 17916866795399142918
3117164 225 17903343815652617866
3886686 26 17829592982239989738
4394409 98 17897992543810001405
469060 322 18339381732867060731
497634 4 15697709402656250759
508706 21 18341327795481362556
550186 7 18199486388613764270
56638632 33 17753048590269864127
9849439 229 17906159660288231457
9961470 85 17976808797025821160
9981440 41 17829899733140993425

> <PUBCHEM_SHAPE_MULTIPOLES>
511.73
13.22
6.85
1.61
21.54
8.83
0.09
-4.44
5.25
-10.36
0.54
4.2
-0.23
3.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1071.661

> <PUBCHEM_SHAPE_VOLUME>
290

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
