55155949
  -OEChem-04182419283D

 32 33  0     0  0  0  0  0  0999 V2000
    0.1451   -1.1856   -0.9861 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    0.6344    0.8172 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -2.2925    1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178   -1.4610   -0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.2580   -0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.1649    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    0.9224   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -0.0725    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.6212   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    2.3205    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    0.4661   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -1.3149    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.5210   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.8440   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    1.0238    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.7208   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    0.1566    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -1.1975    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722    1.8613   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    0.2200   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -0.3623    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    0.2036    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    0.9001   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.7645    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    2.5744   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    2.0483    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    3.2195    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    2.5883    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    2.0797    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -2.7792   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -1.8588    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -3.1017    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55155949

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 0.2
12 0.66
13 0.23
14 0.04
15 -0.15
16 -0.15
17 0.19
18 -0.15
2 -0.19
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.5
4 -0.57
5 -0.57
7 0.18
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 12 anion
3 6 9 10 hydrophobe
5 1 5 11 13 14 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03499CED00000001

> <PUBCHEM_MMFF94_ENERGY>
35.2994

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917421004323911649
11132069 177 18261115131920486909
11370993 144 18058464101040230683
11552529 35 18130787884314118667
12251169 10 18337959995475653885
12346177 29 17967812726300317621
12403259 118 18335973242816429608
12500047 106 18115022975099639389
12507557 5 18341889697362569512
12507560 40 18342741792892879774
12596602 18 18188755233243333200
12633257 1 18122345679258600034
12892183 10 18342737416759002986
13214271 11 18413101749499072988
13583140 156 18131343120358219584
13675066 3 17917707968648439532
13693222 15 18340495542514570411
14178342 30 18336560308630929193
14289901 80 18342458140520665970
14341114 176 18340776952871716416
14787075 74 18264771137385554656
15099037 37 18335703862118841327
15196674 1 18412542089933607894
15375358 24 18339077065014041181
18186145 218 9655577400686615294
19050596 39 18410017640905483177
19862831 5 10953454133148253950
200 152 18200864145856141029
20261772 1 18130509746384500998
20279233 1 18262238824356713669
20281475 54 17968101902000597526
20645477 70 17916577614612695806
21065199 12 18341333314392687450
22485316 2 18114179692461827432
22854114 59 18272651259717221906
22959321 60 18272364270213447912
23402539 116 14562525150898263564
23559900 14 18337108948064569574
24859131 72 18409451401244600447
26918003 58 18339073800896963816
5104073 3 18411976928277667226
5283173 99 18263911182218164845
59027123 10 8358247134125304688
5924683 9 18413385454191557383
90127 26 17632301121098086920
9709674 26 18128540366608675431
9882013 296 18412546539319259850

> <PUBCHEM_SHAPE_MULTIPOLES>
350.29
9.16
2.18
1.08
4.83
0.3
-0.05
0.54
-2.26
-1.75
-0.38
-0.63
0.11
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.615

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$