146153017
  -OEChem-06142410173D

 44 46  0     1  0  0  0  0  0999 V2000
   -5.9474   -1.8684    1.9301 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251   -1.9325   -0.0998 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -1.1872    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    1.5714   -0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    0.2170    1.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297    1.6619    0.8200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    1.1511    1.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -0.3550    0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0583    0.4537    1.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0814   -0.5248    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    0.3238   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.8040    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.6099    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.3796    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -0.1262   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    1.0140    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    1.4115   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   -0.7285    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    0.5112   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    2.0489   -2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    1.5988   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372   -0.7094   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533   -1.2053    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524   -2.0235   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -3.0961   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -1.1744   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.5010    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -0.1147    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -1.4493    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -0.4029    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.6595    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -0.7137    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.7408   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.1069    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    1.7707   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -1.4780    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506   -1.0644    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2396    0.1768   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    2.8941   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285    0.0414   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280   -0.4119   -1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    2.0913   -2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3907   -0.2160    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -4.0477   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  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
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  3  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153017

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.34
10 -0.2
11 -0.03
12 0.57
13 0.23
14 0.06
15 0.08
16 0.09
17 -0.15
18 0.09
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 0.2
23 0.96
24 -0.2
25 -0.18
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.36
30 0.37
35 0.15
38 0.15
39 0.15
4 -0.57
42 0.15
44 0.18
5 -0.58
6 -0.21
7 -0.21
8 -0.07
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
6 11 15 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B61E3900000001

> <PUBCHEM_MMFF94_ENERGY>
50.3357

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11146346 60 15698005098496512874
12616971 3 16200432459925486860
13383668 40 18270128886076413967
13533116 47 17561363985670543338
13668630 136 18342461435008884954
13782708 43 18337107968527339067
15119646 104 16773799182176464902
15183329 4 15502374530620631342
15348495 7 11455881486283102546
15510800 12 18272092644219901686
1577012 14 15936408918659110596
20511986 3 11743847924005012069
21033650 10 17677340389978804372
21236236 1 17603575340704130105
21267235 1 17458343096311957507
21344244 181 18341339950519015714
22061861 79 18343863299633676180
2297311 6 17967531303137495025
2303208 19 18410575084969073022
23081809 10 16008742498774272344
23522609 53 15792299172338688700
23559900 14 17896021282791273477
23569914 152 17262421917684529508
249057 25 15502364622110220764
3004659 81 16805871889667861120
335352 9 17458612455565961719
34797466 226 18261959647804911984
3610482 184 16298674893044908956
4258327 124 12973900237666271019
44880568 143 18187363212509562956
46194498 28 18261392308168262444
513202 73 17489309620799604020
59755656 215 18260265269599247114
6608658 132 16081091454476527550
7226269 152 11167676403742624723

> <PUBCHEM_SHAPE_MULTIPOLES>
473.26
21.25
2.26
2.16
17.57
1.62
0.47
12.39
3.65
4.32
0.56
-2.95
-0.19
5.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.198

> <PUBCHEM_SHAPE_VOLUME>
270

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
