31886858
  -OEChem-05102422443D

 59 60  0     0  0  0  0  0  0999 V2000
   -1.3827   -1.9425    0.4334 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3431   -1.6524   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    2.3585    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.8468    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -2.3651    0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -0.3516   -0.4464 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5094   -0.1639    0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -0.5711    1.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165   -0.3848   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066    0.6117   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.0428    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711   -1.4162    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -2.3572   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -0.5567   -2.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8424    0.1346   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    0.5895    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -1.6292    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    0.3430    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -0.5143   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -0.3283    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -1.3461    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944    1.6583   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.4450   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    2.0121    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -1.1505    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    3.7485    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.9146   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752    0.9464    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    1.4988   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.2727   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -2.8077   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -3.1648    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658   -1.3302   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -0.8699   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918    0.3781   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5815   -0.5618   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9946    1.1162   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    0.2157    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -2.2026   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338   -2.1965    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -0.3151    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    0.5470    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    0.4636   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -0.9468   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -2.2963    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -0.8004    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    0.8017    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086    1.5283   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    2.2272   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    2.2762    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4132   -1.0315   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -2.4330   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802   -1.6075   -3.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337    0.4414    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    4.3016   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    4.1264    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    3.3471    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    3.5239   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    4.9672   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 30  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 47  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
31886858

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.18
11 -0.18
12 -0.14
13 0.46
16 -0.09
17 0.5
18 0.5
19 0.5
2 -0.56
20 0.1
21 0.3
24 0.81
25 0.69
26 0.28
3 -0.43
30 0.45
4 -0.57
47 0.37
5 -0.57
54 0.37
6 -0.96
7 -0.49
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 donor
3 9 14 15 hydrophobe
5 1 11 12 16 20 rings
6 2 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
7

> <PUBCHEM_CONFORMER_ID>
01E68E0A00000001

> <PUBCHEM_MMFF94_ENERGY>
63.1512

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.851

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18263090929469053718
10906281 52 18339085883125439739
12236239 1 17894345562250167259
12788726 201 18189606155851952043
13533116 47 11963657903758232392
13757389 114 17911813379064327617
13782708 43 17418094274412466998
13911987 19 18260823783394828591
14347332 77 18196371421139282722
14790565 3 17691129231853536280
14840074 17 17775563147985023399
14910302 57 17703503308043312878
14931854 50 18188508959892452884
14951699 99 10882270668736722406
15183329 4 17531251659845033710
15348495 7 11674888818385246854
15475509 8 18272095959295811665
15575132 122 18187083901689193933
15927050 60 17762337320198597584
16067689 134 18194126209589944365
16994733 274 15719665468952516845
19319366 153 17749379356833663490
20554085 129 11242247493840056903
20642791 35 18337381742416633249
21033648 29 13118578402340765990
21049683 271 18113901606736851885
21267235 1 18412543237302046091
21403212 168 8935008053082161265
21641784 216 18114465544052840172
22122407 14 15068919559250445982
2297311 6 18343868801191675451
23352939 185 18342739619776929480
23559900 14 18339352084755139353
23576562 1 18263352750828198103
24771750 20 17827371177949963325
255183 451 18125435569791312575
2838139 119 15574708123146104614
335352 9 18411409619570632999
34797466 226 18130791170374985102
4340502 62 7997975682390415384
46194498 28 17989486338641986576
504579 68 18187087209468665414
532947 4 18120372313817245488
5385378 56 8934458353355854319
6608658 132 18188498960633489892
7237137 82 18260823753034457229

> <PUBCHEM_SHAPE_MULTIPOLES>
521.08
16.85
3.51
1.47
10.93
4.17
-0.78
-5.14
-8.47
0.56
0.33
1.35
-0.64
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.886

> <PUBCHEM_SHAPE_VOLUME>
309.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$