65698399
  -OEChem-04252423423D

 38 39  0     0  0  0  0  0  0999 V2000
    2.8804    0.9538    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.1005    0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -2.1787   -0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    1.1037   -0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    2.3423    0.1301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -1.2689   -0.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    2.2698   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928    1.8801   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.1411   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -0.0460   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.0027   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    1.2198    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    0.0505    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    2.3504    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.1968   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    0.3810   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -1.2056    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -0.5449   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -2.1315    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -1.8011   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265   -2.2214    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    2.7086    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    3.0197   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    2.7722   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.4462   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.2197    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    1.3185    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    3.3248    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -2.1270   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -1.2937   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    1.3572   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -1.4687    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -0.2858   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -3.1096    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958   -2.5215   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806   -2.3870   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250   -3.1142    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9850   -1.9965    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65698399

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.1
11 0.09
12 -0.15
13 0.08
14 0.16
15 0.63
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 0.28
26 0.4
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.87
5 -0.62
6 -0.9
7 0.37
8 0.28
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 donor
1 6 cation
1 6 donor
3 4 5 9 cation
6 13 16 17 18 19 20 rings
6 5 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03EA7A5F00000001

> <PUBCHEM_MMFF94_ENERGY>
85.3298

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18334582335053539900
11796584 16 18269557127044672556
12107183 9 18268436728564207777
12633257 1 15554158255312804888
12760667 363 18342173397627886831
13073987 5 18413671326919685544
13167823 11 18409729552000870604
13533116 47 18338517572382809305
13551218 46 18341613758809550471
13862211 1 18271245053756051807
13955234 65 18126845134681035936
14123256 34 18343309145763097894
1420 369 18410290341284834425
14216079 64 18411981395239216343
14341114 176 18411983593439129842
14347332 77 18408884049007573813
14420673 8 18197501714496871918
14576447 43 18260831480323797832
15042514 8 18411702080610132009
15196674 1 18410572864692605024
15352361 1 18410291393984357968
15537594 2 18115313259032922064
16120349 21 18270975548531246937
17492 89 18410009983057889793
17804303 29 18343580729018805384
17844677 252 18341618113864359592
17857418 61 18412259549393421302
1813 80 17603581950057639636
193927 3 18114465651479432017
20281475 54 18335136462917353220
20403669 9 18341899597304255014
21267235 1 18410581703323914999
22950370 63 18335986368225605404
235170 7 15213300777447692922
23522609 53 18122379905848583513
23559900 14 18341601650964914537
3004659 81 18259985934407156150
335352 9 18411135810784056853
351380 3 18410011052536492358
4214541 1 18339923723311615328
44062 13 18336824186973926773
46194498 28 17023464273909627732
465052 167 18343024397973607662
5104073 3 18202281398774644000
559249 180 18338232674675749397
7970288 3 18409728495117623699
960060 61 17894354367549880300
9709674 26 18336264660262213400

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
15.29
2.87
0.83
4.93
0.18
0.01
-11.16
0.04
-1.74
0.13
0.45
-0.2
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.682

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$