11469606
  -OEChem-09042104223D

 33 33  0     0  0  0  0  0  0999 V2000
    2.1873   -1.2067    1.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    0.5660   -0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    0.7469    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -0.0797   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    1.3839   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.4098    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.3915   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -1.3092   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -1.2704   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -1.0532    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    0.3292    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.2454    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364    1.0045   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081    0.4445    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.9963    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -0.4034    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358   -0.7818   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.6619   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    2.0444    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    1.1921   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    0.3482   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.3050   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -0.5913   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -2.0107    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288   -1.2881   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -1.7680    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    0.5899    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    2.2142    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307    1.9659   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    0.3605   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921    1.1159    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787    0.3228   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -0.5342    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11469606

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.14
11 -0.29
12 -0.29
13 0.14
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.58
20 0.37
21 0.15
24 0.15
27 0.15
28 0.15
3 0.05
4 -0.2
5 -0.2
6 0.62
7 -0.14
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 donor
4 8 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00AF032600000008

> <PUBCHEM_MMFF94_ENERGY>
13.8735

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18272087240068978652
100836 57 18411984667239047660
10354089 29 18040155119350669732
10803635 8 11743844621233014737
11089746 13 18271796939298646916
12507560 40 17241319166816223799
12596602 18 17167860851068434481
12815109 37 11458425738846350661
13690532 89 10663824078857946036
14123255 352 18342177786419792604
14123256 10 18201716267932085279
1420 369 8142090878982703448
14251752 14 11311786042583363163
14252887 29 15213295292647699546
14576447 43 11455895754333284580
15501527 16 18341614840787686273
15527383 91 14996289132127735639
17834072 32 18272370905574261161
17834072 33 18412259540814386951
17834072 8 17988933258296298524
17834076 25 17967251996349180968
18006028 8 12324241681219977735
193927 3 9367064510049610457
19784866 240 10375875194609580689
20112054 13 17894631439779034275
20281389 69 18408319990989747008
20374829 77 8502650403217477697
20645477 56 18273216413131414447
20645477 70 16343436007486046502
20767249 213 18408604768985842141
21150785 3 11815894600678932144
212847 35 18201433649502517898
21354914 55 18335419062563162924
21652331 79 18334856099793801341
22224240 67 16008750246826559920
23402539 116 17917987304188046757
23402655 69 17917993871208931278
23557571 272 17417814006379335295
23590187 135 7997971266968862537
328317 168 18272929406547861469
3545911 37 18413110558703674663
4325135 7 18273493490784138447
59682541 35 18337399344279055547
59682541 52 16701466645364193284
59755656 520 18259981591573520199
633830 44 18261109734001398118

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
13.99
1.45
0.85
0.17
0.08
0.03
-6.88
-0.21
0.25
-0.1
0.01
0.1
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.494

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$