14274616
  -OEChem-06042102483D

 36 36  0     1  0  0  0  0  0999 V2000
    2.2463    3.2058   -1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    1.5398    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    0.5297   -1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -3.2326   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    0.1322   -0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -1.9055   -0.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -0.2670    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -0.3686   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.0209   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -0.6185    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214   -0.7858    0.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7169    1.2907    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.9088   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.9858    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.4058    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    2.5889    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    0.4643   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -2.2653   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.2033    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.5221    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    0.5575   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -1.1824   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.7511   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    0.9527   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.2112    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -1.5199    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -0.9832    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6871    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -0.9732    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    2.5199    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.2499    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -2.7447    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -1.7255   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -2.4783   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    2.6817   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743    2.3470    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 35  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  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
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14274616

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
46
57
21
98
91
15
78
88
95
24
2
85
82
65
96
81
41
102
31
43
11
77
26
37
54
29
14
100
53
97
47
76
67
18
52
3
61
34
101
25
80
8
99
103
89
22
39
16
33
83
75
63
13
32
23
94
45
68
90
27
58
6
74
87
55
48
17
4
69
92
12
50
72
40
9
79
66
71
62
28
20
10
44
51
93
7
30
5
49
38
59
56
60
70
84
42
86
73
64
36
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
11 0.33
12 -0.33
13 -0.24
14 -0.15
15 -0.15
16 0.46
17 0.66
18 0.59
2 -0.65
28 0.15
29 0.15
3 -0.57
32 0.36
33 0.36
34 0.06
35 0.4
36 0.5
4 -0.57
5 0.05
6 -0.99
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
3 2 3 17 anion
5 5 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00D9D03800000001

> <PUBCHEM_MMFF94_ENERGY>
14.5426

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18410862053499125475
12107183 9 17910964534828223411
13167823 11 18272368693998698983
13583140 156 17845647178986161859
13675066 3 18041005055061485283
14251764 38 18408886256874497549
14289901 80 18341615983576106299
14866123 147 17186161964066548914
15848702 151 18409729547774293239
17492 89 18412548738559559763
17844677 252 18412272726928013947
18186145 218 18200610158406581651
20157964 124 18412821404710378927
20645477 56 18187085066458722059
20645477 70 18341896259814271318
20832881 197 18044379322639446490
21065198 57 18410015433730104043
21709351 56 18339358672939461870
22289505 5 18408601431638160188
2255824 54 18338523066109899228
23559900 14 18412825780823423042
3060560 45 18341622563887828230
3421961 26 18341049593544252530
351380 180 18410007737233183497
4214541 1 18410855473640882731
5104073 3 18411985741371580947
5281201 14 18408046216952214447
633830 44 17676207983254290243
6443956 14 18336551504127495886
8272917 22 18412268350156002574
9709674 26 18336271222993788971
9971528 1 18411700946284526488

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
11.17
2.8
0.92
12.67
0.15
0.04
-0.52
-0.12
-3.28
0.59
0.41
0.16
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.335

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
