6437356
  -OEChem-05062400423D

 31 31  0     1  0  0  0  0  0999 V2000
    4.3969    0.0194   -0.0308 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.5877   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734   -0.3837    0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718   -1.6056    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    0.3362    1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.5312   -1.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    0.3588   -0.3059 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8040   -1.4755   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    0.8312    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.0914   -0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3764   -1.0259    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.9426   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    1.2348    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    0.3200    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    0.8084   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    0.4972    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    1.8458   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    0.8973    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -0.0472   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.0885    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -1.4232   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -2.0079   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.9551   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -2.0766   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    1.2833    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    2.2557   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    0.7687   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    0.5416    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    1.8765    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -2.0626    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    0.1629    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437356

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
48
115
36
75
72
98
117
25
104
31
82
112
38
91
110
116
67
114
92
106
77
17
109
7
51
27
63
118
99
32
46
2
93
20
19
30
55
15
56
62
87
94
96
33
73
108
68
83
103
11
39
44
97
76
85
74
53
14
21
54
45
100
111
102
41
40
47
107
65
8
90
86
79
60
58
71
69
16
84
64
95
70
49
101
113
13
9
105
35
12
88
57
80
42
50
37
43
34
61
24
52
78
59
18
89
66
26
28
23
22
29
4
6
10
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.39
10 0.33
11 0.27
12 0.27
13 0.41
14 0.66
15 -0.29
16 -0.3
2 -0.65
24 0.36
27 0.15
28 0.15
29 0.5
3 -0.57
30 0.5
31 0.5
4 -0.77
5 -0.77
6 -0.7
7 -0.81
8 -0.9
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
1 8 donor
3 2 3 14 anion
4 1 4 5 6 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006239EC00000001

> <PUBCHEM_MMFF94_ENERGY>
-7.2621

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 12175626213436657630
11287383 113 16009036111375995160
11401426 45 17988920080719617949
12119455 92 16917348134411508613
12236239 1 17821447958940711700
124424 183 17489587887319362409
13533116 47 17417816093712439214
13675066 3 18409728490906422409
13690532 89 18409730651148456040
14123238 8 12757149082392357688
1420 363 10737286826975659441
14251731 8 18412826888877382516
15042514 8 18267026253373584227
15099037 51 18411135835883557581
15196674 1 18411698785884737366
15242433 33 18408325493027060406
15375358 24 17989488532789766358
17804303 29 18341613767045907681
17834072 33 18114186375531348860
17834072 8 18343584035958578469
1813 80 17167865240434911542
19489759 90 13542467548849203915
200 152 14692573221304425177
20279233 1 17418382418992865852
20645477 56 18411692214389498232
20645477 70 18335141943401137398
21618674 57 17560803225269546659
2215653 11 17989210317656310404
22485316 2 18343298193516962246
23402539 116 18060131042625894981
23559900 14 18202280351367015216
23590187 130 18408325488436778437
300161 21 18410849984672782300
3004659 81 18334016052337242126
366044 4 18413387635786971935
5104073 3 18268710682830870840
5281201 14 12685080450805463522
542803 24 17748828514054801948
58051976 100 18336267945727396686
6430166 295 18410571782149882373

> <PUBCHEM_SHAPE_MULTIPOLES>
293.81
11.81
1.55
0.84
5.68
0.55
0.03
-0.85
-0.79
-0.67
0.09
0.68
-0.06
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.443

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$