23284
  -OEChem-04192402203D

 50 49  0     1  0  0  0  0  0999 V2000
   -1.2608   -0.3606   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.4821   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.4969    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -0.5580   -1.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    1.7208   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    0.8270    0.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1894    1.4769    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    0.9031   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    2.1959   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    2.9561    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072    1.9569   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    2.6825    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.3036    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -2.0931   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -0.2494   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -0.6345    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -2.5432    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -3.2878   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -1.9620    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045   -0.7121    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.5157    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    0.7588    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    0.0235   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.5159   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    3.0862   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    1.4045   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    2.5042   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    3.8021    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    3.3434   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.7221    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    2.0114    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    1.2549   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    2.9661   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    3.6241    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.8522    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    2.4959    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -1.4335   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.1506    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -3.2281    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -1.6830    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922   -3.0557   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -2.9599   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -3.9633   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -3.8568   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -2.2454    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -2.7666    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.8967    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -0.9257    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    0.2357    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -1.4970   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  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
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23284

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
13 0.66
14 0.06
15 0.66
16 0.06
2 -0.43
3 -0.57
4 -0.57
6 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
3 14 17 18 hydrophobe
3 16 19 20 hydrophobe
3 5 9 10 hydrophobe
3 7 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00005AF400000001

> <PUBCHEM_MMFF94_ENERGY>
57.1097

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17560222627802005520
11265709 11 18339923834780058115
11552529 35 18201428173878378594
11725454 13 15265118492816742859
12422481 6 18124062095020888195
12553582 1 18197230332403319150
12633257 1 18059581247909284560
12788726 201 18269007525380082739
12824470 246 18334007324013994466
13004483 165 18340761654150631231
13083527 12 17982436398189887580
13140716 1 18411140238167351480
13583140 156 16845566488149497682
13931106 250 18189316992730930332
14178342 30 18270685268724009526
20291156 8 18337106890311348934
20600515 1 17059231404436248619
20602899 9 18049981343273417733
20626108 58 17342653697844444791
20671657 53 18042682982445323735
20681651 13 18263348210636517040
21421861 104 18123479529339804993
21452121 199 18055625376707486497
23184049 29 18270120243895195769
23419403 2 17983827216075059893
23557571 272 18343861126248745362
23559900 14 18270387399504072712
23728640 28 18341052926095632251
25147074 1 18262818361553330292
257057 1 18054787549137219589
266924 78 16739210938726888133
58807428 26 17766573352001237905
6338986 31 18266455597451735807
81228 2 18336272279291336818
85463 6 18341320184751847990

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
7.78
3.86
1.53
9.39
0.42
0.02
5.48
-1.45
-4.16
0.06
0.03
-0.34
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.548

> <PUBCHEM_SHAPE_VOLUME>
238.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$