146153080
  -OEChem-06142410183D

 39 41  0     0  0  0  0  0  0999 V2000
   -5.1268   -0.0467    0.3365 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889   -0.1238    1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541    0.9545   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    2.8794   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.3540    2.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -0.7197    1.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -0.7481   -0.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   -1.6006   -0.3456 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    1.0229   -0.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.3693   -0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202    0.0675    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    1.4990    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -0.6470   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.6473   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.2558   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -2.0946   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -2.5708   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827   -0.3073    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.9141   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    1.3568    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284    1.6778   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -1.0459   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -1.6473   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    1.9938    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    2.0380    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.4081   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238   -1.7327   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.1856   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    2.7100   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.7693   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -2.0878   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -3.5489   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -2.6723    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -0.5445    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    0.7685    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7399   -1.6123   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    2.3374    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    0.0446   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5022   -2.1809   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  3  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153080

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.5
10 -0.71
11 0.23
12 0.09
13 0.09
14 0.3
15 -0.21
16 0.26
17 0.36
18 0.2
19 0.2
2 -0.65
20 -0.15
21 0.72
22 -0.2
23 -0.18
3 -0.65
36 0.42
37 0.15
38 0.37
39 0.18
4 -0.57
5 -0.21
6 -0.21
7 0.31
8 -0.91
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 8 donor
1 9 donor
5 7 10 15 19 20 rings
6 1 7 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B61E7800000001

> <PUBCHEM_MMFF94_ENERGY>
20.4671

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.759

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18338231673848324910
11524674 6 16845569812053506054
117089 54 18265062503525469546
12107183 9 18340494383179797769
12236239 1 18334577970585993396
12403259 118 12463283756245130797
12553582 1 18188193364893286032
12592606 108 18408884066704615431
12596602 18 18130786819219875417
12633257 1 18342464772562386317
12788726 201 18189048711762222064
13167823 11 18261953063419275381
13288520 33 18410293596864984428
13402501 40 18202004300786566470
13464513 79 18259983773880344296
13583140 156 14692572165074851717
13673619 4 18060138718133132592
13690498 29 18040995099338064044
13782708 43 17703784817437777966
13911987 19 15213598762700364100
14341114 176 18130785677027677576
14420673 8 18413110558672376991
14556957 393 16226624978967871654
14767858 380 17385733483028395606
14931854 50 17676478445750692466
15183329 4 18341050731847755690
15188451 53 17417521544992365055
15238133 3 15554452903276174080
15375462 189 18260544562953889641
15537594 2 18113612374384540602
15880784 105 18272088352470770552
17349148 13 17917426592730452453
17492 54 16588019117678536130
17492 89 18123750030870649223
1813 80 17822010904140211004
19489759 90 17132114646049519393
21033648 29 15123246428615418057
21267235 1 18335425672554715763
21315763 76 12031786950733500491
22950370 63 18408884061644419224
2297311 6 18341051831153219684
23035841 295 18409166593705434554
235170 7 14418401175008473571
23522609 53 18193025723009581180
23559900 14 18271237330455696897
23590187 198 18411136965618023525
2767999 5 11024106547220970338
2916195 48 8142083165606321470
3004659 81 18114176453850933460
335352 9 18409444774695482781
3459 39 9943527346061324590
351380 3 18186796985178842522
3737641 26 18266178340623955626
437815 12 17846498123507714296
5104073 3 18129389366006181377
559249 180 18411416224687275111
59755656 215 18342175523336427470
6371009 1 10592040254546941474
7226269 152 17989488494584012577
7970288 3 18409727383137903478
999808 66 18113913649060350115

> <PUBCHEM_SHAPE_MULTIPOLES>
429.68
17.51
2.32
1.14
17.22
0.03
-0.45
10.46
0.41
-1.1
0.54
0.39
0.11
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.95

> <PUBCHEM_SHAPE_VOLUME>
247.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
