6386037
  -OEChem-09042104223D

 43 42  0     1  0  0  0  0  0999 V2000
   -1.0201   -0.7009    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -1.5350    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.6302   -0.6735 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0682   -1.4674   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.6942    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -0.2805   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -2.8848   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -1.8364    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    1.0465   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    2.0360    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.8877    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    3.3429   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -0.6747    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    0.5681   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    1.8063   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    0.4720   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    1.5444   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -0.7657   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662   -2.3830   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -1.3803   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -0.7780    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493   -2.5294    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.4381    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -0.2934   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -3.7961   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -2.9445   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -2.8725   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -2.7579    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -1.8675    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    1.2140   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.6679    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    1.1275    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    2.8288    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    3.3954   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    4.1795    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    3.4681   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    2.7210   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    1.9057    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    1.7606   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -0.4796   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733    1.1688   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    2.4467   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023    1.8200   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6386037

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.71
14 -0.12
15 0.14
16 -0.29
17 0.14
2 -0.57
30 0.15
40 0.15
6 0.14
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0061717500000001

> <PUBCHEM_MMFF94_ENERGY>
22.4246

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187086169537667709
10871710 139 16681204141024058404
11221954 11 18191032398489919184
11615756 56 18409451409755017576
12596602 18 13624111763506118397
12670546 177 18340474600644516775
13402501 40 18334573503899211516
14026960 21 18194694880169797618
14178000 15 17758671157611304378
14250199 8 18341615871817136181
14251745 187 18408324358966140896
14251764 38 18262792003407353213
14957384 54 17822840009122645928
17093844 170 18335412427229834292
18186145 218 18129678507188207114
20606313 2 18412546470810792766
20621476 13 18409725192330120621
20681677 76 18408892849227030835
21475661 188 18261104192702321420
21524375 3 18198069286025066402
21639500 275 18059864999223897370
22289505 5 18194115222698480820
23227448 37 18411417353994772143
23557571 272 18187939403836204891
23559900 14 18409727331138573804
238 59 18343581875658710588
3060560 45 18130784521586653038
351380 180 18408600340463207286
3524813 1 18187362073910043484
43658 37 18271798085717213913
474 4 18409163320502524637
495365 180 18201424904801689360
5262128 65 17985840224143697287
5312625 73 18409728470222766207
54672768 99 18334296495825982980
5939293 188 18408037408059030672
81228 2 16903551750490848674
8509985 295 17969207972233209066

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.09
3.53
1.3
7.88
0.91
-0.12
3.56
2.11
-2.56
0.46
-0.01
-0.27
1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.755

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$