2086090
  -OEChem-05042413163D

 41 43  0     0  0  0  0  0  0999 V2000
    4.7458    0.2598   -0.2179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    0.1234    0.1581 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    2.1156   -1.4191 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -2.0499   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -1.6719   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    1.5953    1.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -1.5510   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -1.9768    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.7829    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -1.5018   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -2.0525    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -1.2252   -2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -2.1695    2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.0696   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.7502   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -1.3381    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.0491   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    2.2289   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    1.9441   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    1.3080    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    2.5408    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    2.9458   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    3.0287    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -1.8281   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -2.1804   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -2.2843    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.5697   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -2.1436   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -0.7047   -2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -2.3257    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -3.0486    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -1.2936    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -1.1480    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -2.1848    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    1.0667   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    3.2353   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508    2.6445   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    3.6642   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    3.4812    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.1992    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    3.7803    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  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 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2086090

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
79
61
143
52
113
27
44
127
90
148
120
94
12
149
58
150
119
111
122
131
133
26
114
36
112
85
51
102
116
129
117
56
18
135
130
142
103
91
72
141
121
42
62
132
134
37
67
124
146
89
74
105
83
3
57
84
34
64
25
139
43
96
86
13
7
136
41
104
97
2
65
47
115
66
63
108
22
101
137
54
73
147
38
24
95
123
29
69
145
82
15
144
110
21
126
93
106
4
68
75
5
118
19
59
48
88
80
76
78
30
138
31
81
60
98
28
23
100
40
125
9
11
45
107
6
35
99
14
46
109
39
32
92
71
17
10
140
20
50
87
53
77
128
49
33
16
8
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.44
11 -0.15
12 0.18
13 0.18
14 -0.14
15 0.6
16 0.29
17 -0.15
18 -0.15
19 -0.11
2 -0.29
20 0.43
21 0.05
22 -0.11
23 0.18
26 0.15
3 -0.08
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 0.05
6 -0.57
7 -0.33
8 -0.33
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 cation
1 6 acceptor
5 1 14 17 18 19 rings
5 3 6 20 21 22 rings
5 5 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
001FD4CA00000001

> <PUBCHEM_MMFF94_ENERGY>
29.3769

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411981364530477365
10708813 3 18115028502548541068
11370993 70 18261105236311140468
11578080 2 17096635505395662039
12156800 1 13246593668414257701
12633257 1 17612308546134844337
13122387 1 17977104565611871564
13402501 40 18269558419350112128
13583140 156 17532942588580180009
14117953 113 17040342524309198877
14123250 116 18199199403067599928
14251745 187 18268709587582886144
14251751 93 18409729526299664564
14251757 17 17772492113609200734
14787075 74 17900264401052003019
15848702 105 18411139151666771640
17492 54 18340751703312871637
18981168 100 17845070952961839354
192875 21 17688285916563969901
19930381 70 16035482999455746094
20600515 1 17751648881818331094
20715895 44 17541644033941673901
20905425 154 18412265029903748101
21141583 151 18272093837413526264
21623110 236 18341061791024396585
23227448 37 18410293618603383295
23352939 185 17987522692168122403
238 59 17830997053908369093
35225 105 16083375243586363592
3524813 1 18409728482322132709
3797600 57 18341330007046427272
392239 28 18042703843302168371
469060 322 17458634457686341365
5895379 119 18055914286731711202
5939293 188 17616532861440267276
6287921 2 17556031181801969433
7097593 13 17464526512677026723

> <PUBCHEM_SHAPE_MULTIPOLES>
469.05
7.39
3.92
1.69
3.45
1.54
0.14
2.48
-0.68
-0.68
0.84
-0.14
-0.48
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.48

> <PUBCHEM_SHAPE_VOLUME>
275

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$