10015003
  -OEChem-09042108303D

 40 41  0     1  0  0  0  0  0999 V2000
    3.2054   -0.2532    1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    1.9557    0.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -3.0196   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.5843    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -0.0765   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.9483    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -0.2829    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    1.9126   -0.5836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3282    0.8337    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -2.0789    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    0.1937    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.1591   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    2.8479   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.2633   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -1.0569   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    0.7841    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -1.4743    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -2.0718   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194    0.3460   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -0.8807   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.1356    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    0.0208    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    2.5523    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    1.4433    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -2.6699    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -2.4363    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -2.2887   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    1.2734    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.0216   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586   -0.1230    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.8959   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    0.5984   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    3.3410   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    2.3143   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    3.6294   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -2.1429    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -1.9346    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -2.6016   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -1.6272   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -3.5660   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10015003

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
12 0.14
14 -0.12
15 -0.28
16 0.71
17 0.42
18 0.42
2 -0.57
24 0.15
3 -0.68
40 0.4
5 0.14
6 -0.28
7 0.14
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
3 4 10 11 hydrophobe
5 1 14 15 16 17 rings
5 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0098D11B00000019

> <PUBCHEM_MMFF94_ENERGY>
26.5293

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18201993326843957323
11471102 22 18411129221828957624
11582403 64 16169665908330412348
116883 192 18189056404449452341
11715629 250 11242261808713028351
12202030 40 18051419461490287766
12363563 72 17822017522837619283
12382932 28 18343304803197577603
12400797 245 18336261335899614366
12553582 1 18261407662512263127
12633257 1 18200035023419997546
128993 33 10375872956995260859
13764800 53 11887371621832095605
14178342 30 18341907324140103723
14787075 74 16984333874657809065
15881359 60 18268686399070090855
16752209 62 17024024865952701237
16945 1 18201453445159759281
17834072 14 18335972121613116157
18981168 100 12463289137913109777
19049666 15 17835516016564840828
19930374 2 18337938013690608238
20361792 2 17968108524713515265
20600515 1 17240762916854035056
20626108 58 18191854829135478899
21285901 2 18188206490909520261
21731516 1 17823721697009300216
21756936 100 16844147147735127928
24859131 72 18264757797148970826
2637199 183 9727365665867703867
2748010 2 18408889524895470191
2803657 2 17121970791646878983
3797600 57 16414918693859367706
549884 4 8286199426880747174
568465 68 17985524699109219810
6338986 31 18186802491290051029
81228 2 17969513597616411037

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.6
2.76
1.48
2.06
0.13
0.12
1.71
1.66
-0.33
-1.19
-0.23
-0.22
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.095

> <PUBCHEM_SHAPE_VOLUME>
206.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$