49839584
  -OEChem-04262415133D

 77 82  0     0  0  0  0  0  0999 V2000
   -6.5536   -0.1092    1.3583 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    3.0686   -1.2401 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    3.7726    0.4071 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    2.8689   -1.3307 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1434    2.6150   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -3.3314    1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    0.9980    0.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    0.8723   -0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4004    1.5544    0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8298    0.6936   -1.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -1.3719    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653   -1.5595    0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3194    3.0769    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9585    3.8993    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4293    4.5726    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2300    2.3971   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644    1.1175   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    1.4953    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    0.3740   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266    0.7508    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    1.7108    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0113    0.1613   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    0.9089    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    0.3411   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3291    0.8003    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    1.4077    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.3500    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.6475   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -1.1103    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -0.6116    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    2.7529   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482   -0.1708   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572   -0.7005    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -0.5663   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -1.9036   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -2.8278   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -2.6451    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -1.4533   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428   -3.1875    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -2.3180    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -4.2070   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -4.5668    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -5.0766   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533   -4.7902   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2537    2.5259    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6352    3.8788    2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9155    4.0179    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6993    5.1299   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4219    5.0061    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349    2.1715   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    0.6818   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492    1.3376    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    2.5743    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    0.5443   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   -0.7054   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4890    1.1844    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601   -0.3040    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635    2.7235    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094    1.8593    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6139    1.4806    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.5705   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -0.9085   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5580   -0.2506   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1755    1.3924   -2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591    0.0000   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.7499    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    1.0284   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -2.0731    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -0.9381   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -0.1923   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -1.7751   -2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.2399    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -5.2609    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -6.1540   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -4.4537   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -4.5101   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -5.8851   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 33  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6 37  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 60  1  0  0  0  0
 10 25  2  0  0  0  0
 10 32  1  0  0  0  0
 11 30  1  0  0  0  0
 11 37  1  0  0  0  0
 11 69  1  0  0  0  0
 12 33  1  0  0  0  0
 12 35  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  2  0  0  0  0
 27 66  1  0  0  0  0
 28 30  2  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 38  2  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  1  0  0  0  0
 38 71  1  0  0  0  0
 39 40  2  0  0  0  0
 39 42  1  0  0  0  0
 40 72  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 42 73  1  0  0  0  0
 43 74  1  0  0  0  0
 44 75  1  0  0  0  0
 44 76  1  0  0  0  0
 44 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49839584

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
130
123
3
55
70
46
57
68
113
72
77
23
62
118
42
64
126
98
107
86
52
78
92
30
119
49
128
95
73
94
13
105
76
58
19
91
40
24
96
41
47
109
18
63
69
31
11
35
103
134
122
38
36
80
117
125
81
67
124
135
108
45
93
110
131
121
136
84
7
8
65
99
61
75
89
28
60
129
27
82
87
43
115
97
48
137
79
4
32
116
2
53
133
71
6
37
85
20
21
104
114
12
88
74
56
5
106
112
127
120
83
39
14
51
54
66
34
16
101
1
22
9
100
102
44
111
17
29
59
90
132
33
25
50
15
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.08
10 -0.57
11 -0.55
12 -0.57
13 -0.1
14 -0.2
15 -0.2
16 0.63
17 0.27
18 0.27
19 0.27
2 -0.34
20 0.27
21 0.41
22 0.27
23 -0.14
25 0.44
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 0.12
31 1.16
32 0.23
33 0.3
34 -0.15
35 0.31
37 0.54
38 -0.15
39 0.09
4 -0.34
40 -0.15
41 -0.14
42 -0.15
43 -0.15
44 0.14
45 0.1
46 0.1
47 0.1
48 0.1
49 0.1
5 -0.57
6 -0.57
60 0.37
66 0.15
67 0.15
68 0.15
69 0.37
7 -0.81
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.81
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 12 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
1 9 donor
5 1 10 25 32 33 rings
6 12 32 33 34 35 38 rings
6 23 26 27 28 29 30 rings
6 36 39 40 41 42 43 rings
6 7 8 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
40

> <PUBCHEM_CONFORMER_ID>
02F87DE00000000A

> <PUBCHEM_MMFF94_ENERGY>
114.5755

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.99

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 18342165636796667361
10917259 69 18411699890112936050
10920273 25 18342179939179862849
10952577 141 18412546500960220031
11115154 58 17967816107400305876
11409948 8 11097859627619134030
11410812 94 14836138619080464499
11421887 21 17988365850262601361
11478447 62 10087637066242983233
11828042 163 18340774758607483188
1200032 147 18261388932308046675
12013929 112 18412832391659235374
12013929 29 18120661481080968332
12522641 68 18060414721385760903
131240 88 18411424999548470153
14168556 18 9367355838646863622
14394314 77 18411131438481072801
14400156 260 18187357698203577938
15145343 16 17968390021212711221
15152005 290 18411979179109957635
15439362 3 18342738477485102407
15455200 90 18336844017776585846
15890870 6 18411980252714333025
19302320 297 18186519904122922273
19304152 47 16443609247528376583
19309040 13 18131060525218634399
20609170 45 18199475360351544854
20609170 85 17703495689446667968
20691028 202 18412818106470881923
21867126 195 9007048055467146065
23522609 53 17532376564105596454
23523787 8 15554152702627272919
23569914 152 18057911081768376500
3986486 107 17846494837710137151
4144715 1 17902228155206200250
4173938 188 10881403140723370052
44880568 143 18195242450646880114
474113 269 16128668436383660494
57303763 176 18343019948703759536

> <PUBCHEM_SHAPE_MULTIPOLES>
845.9
40.48
6.34
1.63
13.97
4.11
0.4
-54.13
5.05
-15
-0.63
1.21
-0.33
-2.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1829.372

> <PUBCHEM_SHAPE_VOLUME>
470.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$