146153053
  -OEChem-06142410173D

 44 45  0     0  0  0  0  0  0999 V2000
    3.0388    2.9473   -1.3137 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.0418    0.7683 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -0.7587    0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    2.6521    0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    0.1585   -2.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -0.4312   -1.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    0.7390    0.9604 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.2609   -0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    0.2893   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    1.5904    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -0.5052    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    1.4073    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -2.7238    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729    0.0242   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -1.1995    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -3.0599   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -3.3842   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -3.3762    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    0.5961    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    1.3941    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.8939   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6262   -0.7897    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.2073   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4900   -1.4521    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    2.2164   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131    2.1506    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -0.5076    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -1.5581   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    0.8066    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    2.3851    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6758    1.0639    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109    0.0283   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.2761    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -4.1428   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -2.6691   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -2.6235    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -4.4683   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -3.2054   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -2.9809   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -4.4591    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -3.1999    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -2.9506    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    2.0899   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2560   -2.0398    1.2793 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 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  2  0  0  0  0
  8 21  1  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 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  3  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153053

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 0.09
11 0.09
12 0.3
13 0.18
14 0.2
15 0.3
19 0.05
2 -0.34
20 0.71
21 0.05
22 -0.2
23 0.86
24 -0.18
3 -0.28
33 0.37
4 -0.57
44 0.18
5 -0.21
6 -0.21
7 -0.73
8 -0.57
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 24 hydrophobe
1 4 acceptor
1 7 donor
4 13 16 17 18 hydrophobe
5 3 8 15 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B61E5D00000001

> <PUBCHEM_MMFF94_ENERGY>
24.0452

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 18269541883794386572
12107183 9 18054800477442884105
12422481 6 17272867411693255195
12553582 1 17988629775242609247
12633257 1 15194701460058382363
12730499 353 18336269053929166249
12788726 201 17418106412031983673
13009979 54 17845093961370461928
13533116 47 18411704300933527155
13782708 43 17967530147765536083
13785724 45 17770517339133892439
13911987 19 18046366381038647980
13955234 65 18340481253010788024
14114211 68 18191605231279387012
14863182 85 18343292687506039002
15250474 111 18129648838034713927
15375462 189 18060132159048288417
15483637 11 18050850219553248267
15537594 2 17988643055835298485
17492 89 18268993089952900207
17844677 252 18335706010109157925
1813 80 18124037832449906854
19319366 153 18199183065053872540
20567600 75 18333725828759725471
20645477 70 18408039606596677937
21033650 10 16226889922257042325
21049683 271 18334019359451199278
21267235 1 18272095976243526822
21285901 2 17749103409258088925
21315759 148 18040722493943254683
21344244 181 17774182196262326438
21344244 246 18339094713873515374
21421861 104 18059862744402925455
21634736 98 18341610361490243934
221490 88 18337111164072366112
22149856 69 18265067971745682161
2255824 54 18411700981040027220
235170 7 17821996623685025741
23522609 53 17986419830861832585
23559900 14 18197766726969419360
239999 70 18040433317045768257
25222932 49 18128253596275340999
3004659 81 18338232670148589195
312423 11 18270968946749976281
314194 84 18272086137037824115
345986 75 17704356550667508489
34797466 226 17168148983681952797
4340502 62 18336543940362962041
4409770 3 17401480950359314032
46194498 28 17967531285208852084
465052 167 18272656766429934367
5104073 3 18130787811689753769
5281201 14 18113896022678000037
56633871 153 17703504373274636031
57527295 17 17388261143605426570
6025842 7 18336829783426816820
70251023 43 18337394825071373224
7399639 24 18188477085938049892
7970288 3 18122060901595392243
88748 71 18340767018691650815

> <PUBCHEM_SHAPE_MULTIPOLES>
447.7
13.59
3.97
1.21
26.42
0.94
-0.22
7.57
0.77
-7.12
0.29
0.35
0.12
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.282

> <PUBCHEM_SHAPE_VOLUME>
261.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
