146152654
  -OEChem-06142410153D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.7308   -2.4221    1.0860 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.6367    1.3765 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -0.9466    2.5927 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739    1.9807   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    1.0503   -0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -0.0499   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -1.1608   -1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -1.9111    0.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -1.9664   -1.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -0.3703    0.3331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6262    1.1284    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.8825    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.6227   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    1.9250   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.1177    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.9225   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -1.1366   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    1.3028   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.1223   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -0.9705   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.4841   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    1.1682    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    2.5391    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    3.6601    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    1.5832    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    1.2401    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -1.8974   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -0.9158    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.1207   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -1.6922   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    2.0698   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    2.9202    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -0.4699   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -2.1406    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -0.4426    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.7083   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    0.0225   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    1.0623   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    0.5031   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.1066   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492    0.5916    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.1918    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172    4.6545    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  3  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152654

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
12 0.3
13 0.06
14 0.06
15 1.02
16 0.23
17 0.09
18 0.57
19 0.57
2 -0.34
20 0.3
21 0.09
22 0.2
23 -0.2
24 -0.18
3 -0.34
33 0.37
4 -0.57
40 0.37
43 0.18
5 -0.57
6 -0.73
7 -0.73
8 -0.21
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 24 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 6 10 11 12 14 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61CCE00000002

> <PUBCHEM_MMFF94_ENERGY>
43.9603

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18263938652612562486
11045977 3 18335144167993444502
11089746 13 18338232665991031854
11112241 14 18336823216453547920
11315181 36 18336838489631663006
12166972 35 16916782917195539018
12553582 1 15285359522610858622
13583140 156 18342185500587523858
13692114 37 15000179049669272751
13911987 19 17203611522963313901
14251764 38 18200599090202507288
14705955 166 18042955502848635540
15342168 16 18130222774482192980
15375358 24 18335710407454244087
17349148 13 15841552950950616734
19489759 90 18337113350179311775
200 152 15841262645874748879
21033648 29 18186806897957924640
212916 134 17603586300969844587
21315764 268 18337947887926241844
21641784 216 15554451773451816785
22122407 14 18202009806602168136
23402539 116 18261111834050521559
23503953 91 17240770605177155102
23559900 14 18040445369357211598
2838139 119 18269833117227177885
2916195 48 18334290955660568573
345986 75 14490187181358557548
34797466 226 18131918148049639503
351380 180 18340487759717449062
404807 14 16610827060421413451
437815 12 18124323714379957630
474 4 17704076188061317038
5104073 3 18408890624269954603
5283173 99 18335983056547539485
53917941 68 17968084323263925159
57724786 102 18059593377144822048
6608658 132 16200439082448878184
7226269 152 17822581486619788877
7237137 82 16844435202026417655
9841814 1 15430042080387856724

> <PUBCHEM_SHAPE_MULTIPOLES>
440.42
13.48
2.85
1.52
6.15
1.97
0.51
7.96
-0.17
4.18
0.24
-0.82
-0.48
2.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.278

> <PUBCHEM_SHAPE_VOLUME>
252

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
