8139
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
    4.0906    1.8349    0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -0.1026   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -1.0409   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -2.1896   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -0.4965   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -2.7540    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    0.5980   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -1.6744    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    0.1695    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -1.1083    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    1.2320    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -0.0457    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528    2.5403    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    0.5185    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    2.5190   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -0.1989    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.3977    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -2.9972   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.8745   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -0.1053   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -1.3302   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -3.5792    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -3.1712    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    1.4771   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    0.8930   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -0.8761    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -2.1353    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -0.0584    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806   -0.7510   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.6451   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -1.9234   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2198    0.8304    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1290    1.4296   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -0.4609    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.7725    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753    3.0566    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    2.3702    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7607    3.2114    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    3.5539   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    2.5176   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    2.0536   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 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>
8139

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
26
4
62
20
61
74
40
15
13
36
34
79
2
56
28
43
78
12
55
52
7
16
73
37
49
9
25
82
51
60
6
5
69
18
21
35
31
22
32
14
3
71
63
47
68
30
8
46
76
42
72
19
33
38
57
53
58
10
27
48
64
67
81
41
59
11
29
44
24
70
50
54
39
45
77
23
75
80
65
66

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
14 0.66
15 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00001FCB0000001A

>  <PUBCHEM_MMFF94_ENERGY>
7.4843

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 8214140768007934807
10681291 71 18334295366032727942
10730089 88 13614524039544799987
10753850 27 10807939258233143293
11159736 12 8286192868929643483
12390115 104 18262528098872857286
13828863 39 18408328795920415769
13885169 86 18262246632497157108
14123255 52 18334286582930148078
1420 369 8574715714736669192
14251764 38 17689428288103714965
14251764 75 18335708285809289732
14774955 27 18337383851915241397
14848178 5 9151170939601896397
15142526 21 18333170561790802827
15342168 16 18410852132093100951
15342816 4 8357971229679401354
17834072 32 18336264643156021636
1798214 20 11455891360117322207
18222031 100 8286199491526816050
18785283 64 18263638463994448778
20621476 66 18335420218848674160
20621476 78 10159701270166852037
20621476 91 16298682667600437969
20645477 70 12247380341759098967
20671657 53 10087633836548844019
21401589 2 17968372467559838608
22182937 141 18189615123427323186
23402655 69 18271242828698975324
23590187 138 18408879642223246511
2637199 183 18341894060838137739
270888 7 18410572907152122288
5207 123 10663826273470371851
633830 44 18413102840473845111
76465 3 9007059071519955547
88748 71 9871166385540362373

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
12.77
3.04
1.16
2.37
0.26
0.07
13.48
-0.14
-0.83
-0.47
0.36
-0.11
-1.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
540.578

>  <PUBCHEM_SHAPE_VOLUME>
189.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
