61338781
  -OEChem-04192401573D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.2509    2.1112    0.9946 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    1.0339    0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -1.2881   -0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    0.8763   -2.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.1960   -0.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    0.6205   -0.7598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3514   -0.8065   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -1.1064    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    0.8706   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.6886    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.1441    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -2.4841    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    0.3949    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    0.9634    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    1.7274    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -0.9310   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.2107   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -1.7615   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -0.0387    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    1.3225   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -1.5472   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164   -0.9353   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -1.0604    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -0.3517    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066    1.8577   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    0.7235   -2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765   -2.6797    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063   -3.2658    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330   -2.5587    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    2.0168    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    2.2693    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -1.8557   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -2.8057   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380   -0.1840    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    0.2494   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61338781

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.17
11 0.05
13 0.08
14 -0.15
15 -0.11
16 0.08
17 -0.15
18 -0.15
19 0.56
2 -0.36
25 0.36
26 0.36
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.99
5 -0.57
6 0.45
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 9 10 15 rings
5 2 3 13 16 19 rings
6 11 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03A7F49D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.2052

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10591671 39 18262812868880424324
11045515 52 18187083944892873405
11287383 113 18186519929728760548
11543360 7 17458067075131504741
11552529 35 13972813153071210277
11806522 49 18341892978812210732
12077114 3 9943807790118685819
121448 382 17458065963014537403
12553582 1 17846486046117641605
128620 24 18343301453001631108
13103583 49 17702685370529923643
13402501 40 18336834194860026683
13544653 18 18342176687330073501
14251732 17 9799425411911269603
14251764 18 17989494013975287641
14787075 74 18337674251180112251
15196674 1 18201157646746762664
15375462 189 17704351065387576929
15527383 91 17704076222420613809
17349148 13 18260552212348354336
17492 89 18200317585266591982
18927931 339 18131355180752766757
193927 3 18272099278878224695
19489759 90 16370721521820521973
200 152 18130782334983925797
20261772 1 17775001318870398847
21033650 10 16010441128137666438
21054139 6 17240761826174818770
21150785 3 17822585983946309462
21267235 1 18201445757548159542
21315759 148 13254507721298527492
221490 88 18412827992641864088
23402539 116 18202278070053494156
23557571 272 17967244287442353205
23559900 14 18409722941893208440
26918003 58 18411418397708423193
2871803 45 18342168926107898348
314194 84 17989200447600119166
3268164 11 16226041185358690391
329604 57 18335988661373897763
474229 33 18413109480730524690
4921388 177 17822013095322344809
5104073 3 18129661894502574858
57096353 35 18202561757281377324
7495541 125 18335423512376271408
9709674 26 18129668469781279142
9862886 166 17895479236079379995

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
11.88
2.1
1.15
2.49
0.32
0.31
5.05
-0.27
-1.71
-0.69
-1.82
-0.13
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.954

> <PUBCHEM_SHAPE_VOLUME>
213.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$