530406
  -OEChem-10181905443D

 41 40  0     1  0  0  0  0  0999 V2000
    2.2790    0.2099   -0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    1.6648    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -0.2982   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    0.2525    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    0.1110   -0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3942    0.5132    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969   -0.5358   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    0.0034   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.3861   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    0.7936    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232    0.0349    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    0.2747   -1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.7481    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -1.6611    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6087   -0.7250   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.2717   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -1.3476    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    0.2099    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.3077   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    0.6168   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.4774    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    1.5682   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0119   -1.5879    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -0.5081   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    0.1058   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.0557   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -1.9416   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -1.7897   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    0.7233    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    1.8581   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050    1.0911   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589   -0.0128    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    1.3330   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760   -0.1375   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -0.2392   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -1.0696    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.4390    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919   -2.7195    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5746   -1.7804   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6206   -0.6674   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5466   -0.3011    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
530406

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
33
56
38
39
9
41
37
14
54
42
40
50
11
10
26
32
5
8
30
3
57
43
25
61
44
7
22
15
51
17
4
59
49
58
55
18
2
35
13
45
52
28
21
19
23
16
34
27
20
48
24
6
47
36
12
31
29
60
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
13 0.66
2 -0.57
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 3 6 8 hydrophobe
3 4 7 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000817E600000001

> <PUBCHEM_MMFF94_ENERGY>
5.062

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
117890 112 9799690402618777631
125118 31 11383842567164404811
12596602 18 13398626160796742023
13533116 47 18261108548094578378
13862211 1 18202282494138665471
1420 363 18131637798707736007
14251732 16 11311761900514027117
14251740 57 17845096156315892166
14251752 14 18261950757254160493
14251764 18 18202563990326494624
15048467 5 7853854988446184023
15183329 4 18342179955815951611
17834076 25 12107784116666840693
18222031 100 17704080594423234920
20369508 70 18413102866971265576
20397935 70 14476973267685187668
20645477 70 17749389222721207578
21150785 3 18335146426661056276
220451 1 18334018306704468527
221357 26 16443062790143155964
23035841 295 18187082863098372795
23081809 10 18334019371893287697
23402539 116 16486971800484912213
29717793 49 17313103038103428223
3004659 81 18273502286096678972
3014965 18 17968088686344192115
33532 11 18260545633018217355
34797466 226 16298392369980354655
42788 4 17989489636965736689
465052 167 18342460348118311206
522135 26 17967816046568454620
5374978 207 13326855517992717930
59682541 52 16370715994297975723
59755656 215 18202005408972083103
6025842 7 17676212373254296102
6438161 24 16660913397426966898

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
18.49
1.25
1.12
26.19
0.49
-0.15
5.72
-3.64
-2.1
0.27
-1.3
-0.2
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.529

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$