65719653
  -OEChem-04262407503D

 40 41  0     0  0  0  0  0  0999 V2000
   -2.3860    2.6700    0.5108 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -2.3629   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -0.6650    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    0.7525   -0.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -2.3293    1.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -0.3535   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788    1.0963   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -0.6414    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008    1.3996   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804   -2.0787    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    1.2934    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    0.7876    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    2.3406    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -0.5565   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.6395    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -1.0484   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.1965    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    1.1475    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -3.1662   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.2713    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -1.0409   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -0.5361   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864    1.7751   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    1.2668   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -0.4838    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650    0.0565    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203   -2.7835    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7951   -2.2564   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876    2.9164    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -1.1821   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    2.6961    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -3.3047    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -2.1958    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645    1.8671    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -3.2357    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -2.8280   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -4.1799   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -0.2719    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170    0.6635    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    1.0674   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65719653

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.27
11 0.17
12 0.05
13 -0.11
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 0.28
2 -0.36
20 0.28
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.36
33 0.36
34 0.15
4 -0.57
5 -0.99
7 0.18
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
5 1 4 9 11 13 rings
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03EACD6500000004

> <PUBCHEM_MMFF94_ENERGY>
50.6192

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10591671 39 18334586767517357150
10616163 171 18201151057813100983
108634 29 18040725804319301890
11135609 12 18259994777370376521
11806522 49 18341887455658542908
121448 382 17386008338837913769
13103583 49 17845390993267513779
13402501 40 18262521506715600515
13544653 18 18412261761903127997
13631057 29 18260545649622657707
13911882 115 18343309149710093894
14211702 104 18262796268711279202
14252887 29 17275103908185225356
14790565 3 17257657145259876669
14957384 54 10015580576010981525
15196674 1 18200305499486492652
193927 3 18413112761884897125
200 152 18201145585893370948
20403669 9 18187366580006255787
20645477 70 18058996286285245205
21054139 6 17168139066090815714
21267235 1 18273214184122574196
21623969 137 18341051899329507335
221490 88 18269839718401780302
23402539 116 14634864215175031189
23557571 272 17968646125939235733
23559900 14 18338784667830566649
26918003 58 18410287000206843293
329604 57 18260833742953911389
3737641 26 18130518439361495295
392239 28 17488159643421619120
4073 2 18337108973407112072
474229 33 18412538825937797918
4921388 177 17822009783897512229
5104073 3 18128810855349102744
5486654 36 18055363426689228115
57307002 85 18041297533254447858
9709674 26 18197496229575487951
9795274 37 18119246164749766459
9862886 166 17822291326839423419

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
11.46
3.14
1.11
0.64
1.27
-0.12
5.27
-2.18
-1.63
-0.44
-1.59
0.29
1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.873

> <PUBCHEM_SHAPE_VOLUME>
230.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$