2801555
  -OEChem-09192600583D

 38 38  0     0  0  0  0  0  0999 V2000
    1.9123    0.3505   -1.2914 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.5603    1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237    0.1246    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    2.0479    0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.7668    0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -1.8234    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.6319   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -2.9534   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    0.3931   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -0.5587    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.5395   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    1.4914   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.5645   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -4.1466   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.6382    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    1.1653    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    1.3801   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660   -0.2768   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    1.4892    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.5519    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -2.1907    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -3.2831   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -2.5980   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    2.3037   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    2.4392   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -3.8632   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -4.5567    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -4.9382   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -2.4029    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    1.2694   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9037    2.4364   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738    0.9450   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429   -0.7711    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    0.1955   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -1.0394   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    2.2778    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    1.9405    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823    0.7820    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 16  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
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2801555

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.24
10 0.08
11 0.09
12 -0.15
13 -0.15
15 0.42
16 0.77
17 0.06
18 0.3
19 0.3
2 -0.53
24 0.15
25 0.15
29 0.45
3 -0.57
4 -0.57
5 -0.66
6 0.14
7 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 donor
1 3 acceptor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
9

> <PUBCHEM_CONFORMER_ID>
002ABF9300000002

> <PUBCHEM_MMFF94_ENERGY>
51.4761

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18261114084191248141
11578080 2 15866026855672389102
11680986 33 18188785924673285007
12119455 92 18060418014738667085
12500047 106 18269834392953290120
12592029 89 18338517443750165946
12633257 1 18267850848286496344
12788726 201 17690845978981300470
12839892 36 18335703900874417195
13004483 165 17334762575811323182
13140716 1 18117572923127359321
13380535 76 18260832592256246759
14178000 29 11025803101920267017
14178342 30 18264225719704997931
16945 1 18261128369637661677
17804303 29 18260271875459187052
1813 80 15285638768467608310
18915476 22 18120355589340643711
19784866 170 18187369792177251045
204376 136 18412262865108303700
212916 134 18200857565876696328
21452121 103 18191023409461180001
21731228 192 18340488971046023354
22182313 1 17751080202758409797
23402539 116 18342728641793080237
23419403 2 17754442461480976983
23559900 14 18115601326510547718
257057 1 17114655779526243582
2748010 2 17824268090449397261
4072396 5 17894906317770393981
465052 167 17168440349477839641
4663303 62 18194118512669874575
56616090 284 9799422147783967372
58807428 26 18410008853645170818
59755656 215 18262520264825863215
633830 44 17989208144271340252
7364860 26 18267305318045142151
81228 2 17760914539278058986
84936 31 17844521102664368238
9862522 239 18188474835395636039

> <PUBCHEM_SHAPE_MULTIPOLES>
372.27
8.55
3.16
1.17
0.61
4.43
-0.04
-5.22
-2.39
1.76
0.19
0.12
-0.27
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.988

> <PUBCHEM_SHAPE_VOLUME>
221.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$