2517661
  -OEChem-04262403333D

 29 31  0     0  0  0  0  0  0999 V2000
   -4.4069   -0.6343    1.4101 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    2.5872   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -0.3443    1.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    1.6832    0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -0.7591   -0.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    0.2936   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    0.2054   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    0.5505    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.6560   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    1.6424   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -0.1477    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    0.6376    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -1.7883   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -0.2408    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -0.4982    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -1.7098   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -0.0458   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -0.2262   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -0.5494    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.1518   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.5780   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    2.5599    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    1.5781    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -2.7401   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.4399    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -2.5946   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    0.2113   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -0.1243   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796   -0.7398    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2517661

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.63
11 0.59
12 -0.15
13 -0.15
14 -0.05
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.11
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.55
5 -0.63
6 0.39
7 0.12
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 14 17 18 19 rings
6 4 5 6 8 9 10 rings
6 8 9 12 13 15 16 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>
6

> <PUBCHEM_CONFORMER_ID>
00266A9D00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4807

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18261392226068174188
10912923 1 17346599698904556931
11545043 162 17458068200998401457
11796584 16 17167860859304811386
12107183 9 17054449340214046763
12236239 1 17418092135243926783
12516196 113 18411698789852202297
12596602 18 16917063386480080626
13134695 92 18341893034636794829
13533116 47 17632578223724542670
13540713 4 18055341441627209828
13544653 18 18409170991155801381
13685833 64 18333455348277150883
13862211 1 18411695465869762398
14115302 16 17240773899195700030
14252887 29 18272093764578235366
14341114 328 16128656357606392938
14386348 63 18040998444642670883
14573314 32 17894627028842100055
14739800 52 16127797725309594592
14790565 3 17471858473123869628
15788980 27 18408602569851836383
15885798 251 18408324367260663296
17349148 13 17846786221529794871
17844677 252 17095527301081340605
1813 80 18200607916460163876
18222031 100 18202287983212274142
19141452 34 18411980295331988863
200 152 18201997725064340085
20374829 77 17603584127669010939
20511986 3 17489292076058205191
20645477 70 18408322189843963718
21033648 29 18262220188852611189
21065201 7 17168140187346149073
21267235 1 18342178826635477550
21279426 13 18043242440732803671
21641784 216 18115606871693609796
2215653 11 18113893862720763615
22224240 67 18201708596978251794
2297311 6 16732704948405605935
23175994 123 18187085061726242885
23184049 59 18272373083016932007
23402539 116 18201435861932966377
23557571 272 17458335312982333308
23559900 14 17603870043394011996
239999 70 17967814959889143730
26918003 58 18411984680593493579
2871803 45 18260266305202939834
3004659 81 17530965770274970746
33824 294 18409728444094844354
3411729 13 16444482380278170524
345986 75 18059005060803379578
4047638 21 10159695798731418654
465052 167 18341898489297729142
4990 188 17603302661350689787
5104073 3 18198334066663961896
5283173 99 18042677313036310909
542803 24 16917351441541542503
59755656 215 17385436623341973131
67856867 119 17632006576509599137
9971528 1 18411133662403577129

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
12.83
1.63
1.04
6.75
0.62
-0.14
-4.58
-0.9
-1.8
0
1.12
-0.14
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.843

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$