63137566
  -OEChem-04262405153D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.0263   -1.6820    0.8514 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.1379    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    2.1290   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -1.4730   -0.1883 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7867   -0.2648   -1.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    0.3875    0.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9535   -0.6407    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -0.1621   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -2.0298    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -2.4623   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.7666    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    1.6344   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -1.9309   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.8160    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -1.2255   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -0.4987    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    0.1623   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781   -0.1785    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    1.1795   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    0.8319    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.5034   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3327    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -0.7061   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -0.2654   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.5591   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -2.7548    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -2.0414    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -2.6229   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -3.4277    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.1064    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548    1.1527    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -3.0069   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -1.8068   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    2.7047    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    2.1561    2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    1.4230    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    2.9507   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -0.6985    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    1.7106   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080    1.0954    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148    2.2866   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63137566

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.27
12 0.66
13 0.45
15 0.2
16 0.04
17 0.23
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
3 -0.57
37 0.5
38 0.15
39 0.15
4 -0.81
40 0.15
41 0.15
5 -0.57
6 0.06
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 12 anion
5 1 5 15 16 17 rings
6 16 17 18 19 20 21 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03C3671E00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5005

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.798

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18194119840147188827
10382601 240 18041827502860052898
10498660 4 17988363766575188609
10759866 29 18335991930092196200
11595378 159 16081084844943715293
12403259 415 18115029598345138445
12422481 6 18117528848494715304
12633257 1 17821996627737484194
12788726 201 17346048787433854593
13134695 92 17986940878470170178
13464513 79 11746940863061495794
14251764 38 18196091041316214809
14341114 176 18187089412074114518
14790565 3 17974014148123301196
151778 21 18337114556817215028
15238133 3 18130230367398939832
15342168 16 18342745117725003287
18186145 218 17418093269062538867
192875 21 17632293419847140435
19784866 9 18410854378445327954
20715895 44 18051692145038741121
21033648 29 18115293485162129893
21033650 10 15051465885600937403
21065198 57 18260269607869565443
21065199 12 18113623386975995387
21475661 188 18117833292687525365
21503847 285 18260830371589226250
23559900 14 17604723153238945319
474 4 18271524208949366359
49207404 50 18114190747776433563
5104073 3 18260836977586648819
5252454 2 18270680986230210725
57724786 102 18411709759331006317
5895379 119 15841561734185033714
7226269 152 17987799760830283928
7808743 9 18120942960336074548
7970288 3 8285662891367340304
8509985 295 18271237231744795618
9971528 1 17560233597053897646

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
10.32
2.52
1.38
7.28
0.11
0.15
-4.23
1.19
-2.39
-0.12
0.26
-0.36
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.056

> <PUBCHEM_SHAPE_VOLUME>
235.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$