2818699
  -OEChem-05181307263D

 45 46  0     0  0  0  0  0  0999 V2000
    1.7039    2.9468   -0.3970 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    3.8303   -0.0375 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -3.0561   -2.1498 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.5279   -1.9826 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -1.3837   -3.5397 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -2.9052    1.0982 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -1.1857    1.0016 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -1.3059    2.5587 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    3.4442    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    3.3878   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    3.1570    0.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    3.7626    0.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    1.7773    1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    1.1826   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -0.9209   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -0.8433    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.5483    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    0.4707   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -1.5779   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345   -1.7443    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -1.7065   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.5460    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -1.7839    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.5727    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -0.5572    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509   -0.6368   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.5502   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    3.0540    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -2.9600    2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662   -3.0432    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    1.1100    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.9734   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -2.6621   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    3.4649    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.5201    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -0.6553   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    1.3726   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    4.7137    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    1.6591    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -2.7606    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -3.3053    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -3.7644    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -3.8323   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -2.9029   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373   -3.3796    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 28  2  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 28  1  0  0  0  0
 12 38  1  0  0  0  0
 13 24  1  0  0  0  0
 13 28  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 20 29  1  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  2  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2818699

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
129
125
71
91
130
123
67
139
124
23
103
161
60
6
160
73
34
106
118
146
28
8
53
101
22
158
133
148
55
99
52
5
126
69
116
157
63
59
68
37
153
88
82
92
102
115
48
117
40
27
81
112
105
100
21
152
154
62
11
36
140
44
3
151
47
15
107
94
2
24
150
16
80
4
49
50
113
108
7
109
122
65
86
142
98
70
135
134
110
77
121
90
12
13
93
149
14
76
120
30
85
74
84
131
145
137
43
51
19
61
164
66
141
89
132
20
54
41
156
162
10
58
159
111
119
96
9
127
155
104
87
25
72
144
29
38
35
136
128
75
143
46
97
64
114
163
39
78
26
56
32
18
57
138
45
33
79
83
17
147
42
95

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.45
10 -0.65
11 -0.64
12 -0.35
13 -0.55
14 -0.01
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 -0.14
21 1.16
22 1.16
23 -0.14
24 0.12
25 -0.15
26 -0.15
27 -0.15
28 0.5
29 0.14
3 -0.34
30 0.14
31 0.15
32 0.15
33 0.15
34 0.42
35 0.15
36 0.15
37 0.15
38 0.37
39 0.37
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 9 acceptor
6 14 15 16 17 18 19 rings
6 20 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002B028B00000001

> <PUBCHEM_MMFF94_ENERGY>
59.1049

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.919

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17982742874150863264
11578080 2 17168411719115224612
11828532 37 18114460176409238935
12553582 1 18267891426746871713
12633257 1 18336838498126353329
12788726 201 18263946383585116449
13583140 156 17902232548493428931
13615921 28 18261382373613312883
14117953 113 18202573873721508903
14955137 171 18341618131523796006
15297060 5 15981200999614485231
19319366 153 17759807343938232980
20600515 1 18045227028998361140
20715895 44 18268710520582500981
20905425 154 18266476449581683537
21033648 29 17560219329140600058
229495 10 17973143308789831853
23559900 14 18188204433045022667
25222932 49 17544771474307520163
35225 105 17322954439076621612
469060 322 17631145598838539455
484985 159 16884946441801632258
5265222 85 16320944131193114870
5309563 4 17834972136904374521
6287921 2 17055882257616021943

> <PUBCHEM_SHAPE_MULTIPOLES>
554.76
7.89
5.31
2.18
1
4.52
1.23
-4.65
-3.34
1
-0.44
-0.88
-1.95
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157

> <PUBCHEM_SHAPE_VOLUME>
322

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$