61102576
  -OEChem-04232418553D

 36 37  0     0  0  0  0  0  0999 V2000
    2.5435    1.3367   -1.1770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.5488    0.4205 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -2.3936    0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -0.6150   -0.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -1.0715   -0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.1007   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -0.4853    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.3248   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -1.2543    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -2.3909    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -1.1422   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575   -0.8391   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    0.9065    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340   -0.4075   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -2.9052    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -2.1294   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    1.6413    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    0.9842   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    2.3190    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    3.7728    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    4.5504    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    0.3210   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -3.0643    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -2.2270   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -0.2518   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -3.9104    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834   -2.5302    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    2.7248    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129    1.5680   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    1.9798    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    2.1524    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106   -0.5393   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -2.0806   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    4.2282   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    4.1546    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    5.6034    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61102576

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.33
10 -0.15
11 -0.15
12 -0.15
13 0.19
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.37
2 -0.19
20 -0.29
21 -0.3
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
4 -0.55
5 -0.9
6 0.12
7 0.09
8 0.1
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 6 8 10 12 15 16 rings
6 7 11 13 14 17 18 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>
2

> <PUBCHEM_CONFORMER_ID>
03A459F000000001

> <PUBCHEM_MMFF94_ENERGY>
69.3946

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18123755253482608257
11370993 70 18050846920685639720
12403259 226 18261669268743734157
12788726 201 17903927656453203402
13134695 92 18410569544719776414
13533116 47 18409451422998648295
138480 1 18411136922658411640
14866123 147 16608287184170734146
15196674 1 18337111163808777935
17492 89 18339082575632064559
18186145 218 17821726113812822071
18335252 114 18120926206307235965
18681886 176 18341888572271373274
19930381 70 18338514274054018057
200 152 18340202999412835063
20671657 1 18410858788859808556
21267235 1 18337118873534043727
221490 88 18336272313751568459
23402539 116 18269266863895214679
23559900 14 18411132558538570187
3286 77 18335138665639029350
345986 75 17244966161445465810
474 4 18267018538910311008
5104073 3 18337112267784276307
57124632 79 18268699688068773912
5939293 188 18411700968023042238
67856867 119 18339635736921436127
7364860 26 18410575106670671854
7471813 234 18272079470694790340
84936 182 18339367495182439916
9709674 26 18337674225542118723
9981440 41 17905319985654771600

> <PUBCHEM_SHAPE_MULTIPOLES>
412.91
9.41
4.47
0.8
9.09
5.1
0.09
-2.73
1.38
-5.46
-1.11
-0.28
0.1
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.489

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$