18218228
  -OEChem-09042101463D

 39 38  0     1  0  0  0  0  0999 V2000
    4.7767   -0.7285   -0.6202 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -2.1143    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    0.8504    1.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -2.6497    1.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    0.4423   -0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    2.8981    0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -0.2071   -0.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5919   -0.3500    0.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3886    1.2751   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -0.8441   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    1.7832   -0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5120    0.9844    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.9022   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.8109    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884    1.4850   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.2792    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -2.1953   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.7550    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    0.0109    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    1.6884    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.8619   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -0.8648   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -1.8819   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -0.2921   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    0.5389   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    2.2077   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    0.1125   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.5087   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    1.2412   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    0.8729   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809    2.5346   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.3388    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    1.0629    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    3.5256    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    3.4469   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -3.0614    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -2.9739   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -1.9776   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -2.5798   -0.0453 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 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218228

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
11 0.33
12 0.57
14 0.66
16 0.23
17 0.23
2 -0.65
25 0.37
3 -0.57
34 0.36
35 0.36
36 0.5
4 -0.57
5 -0.73
6 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 hydrophobe
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 2 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0115FCF400000001

> <PUBCHEM_MMFF94_ENERGY>
22.995

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060134327991000983
10922049 32 18186804677881845193
10922523 26 18190183575486804786
12500047 106 18335983189643812412
12553582 1 18197523791076750476
12788726 201 18196374715400207080
13083527 12 11455592310472280539
13464514 151 18193557770756846197
13544592 145 18409166589210059292
13549 16 18408605838042432124
14115302 16 18187656799129868012
14251751 18 15697414742351273741
14251757 17 18336273383283055234
15099037 51 18335422331101964028
15375358 24 18341328972639537610
15420108 30 16475173747933678504
17834072 14 16200430260506657272
17834072 8 18339642239491509596
18186145 218 18262222396354966709
19049666 15 18267025144395731168
20645477 56 18189332549292776337
20645477 70 18267865163085010718
21069387 34 17917997178455081588
21250096 35 17989204803018483252
21524375 3 18334288756721429669
21652331 79 9655282714754596366
22802520 49 18264773344555691545
23419403 2 16666310774941886811
23526113 38 18058159708160278849
23557571 272 17609208305680696145
23559900 14 18343018917848857224
25 1 18335415717268864655
3084891 8 18045498604022375540
5161694 15 18408603673283982676
57210444 14 18334016073163290531
59755656 215 18260264127997483631
621550 34 17475519850816772233
6442390 28 8357960183450984844
7399639 24 17546730812132055888
74978 22 18189611807739067841
81228 2 17536589969724413449
9709674 26 18339641269029269486
9882013 296 8142082065678027245
9981440 41 17409622773042643881

> <PUBCHEM_SHAPE_MULTIPOLES>
326.13
8.45
2.71
1.24
1.44
0.36
-0.08
0.03
3.57
0.59
-0.44
-0.29
0.23
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.047

> <PUBCHEM_SHAPE_VOLUME>
206.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$