2999311
  -OEChem-04262408383D

 50 50  0     0  0  0  0  0  0999 V2000
    2.4971   -1.1631    0.9240 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    1.6270    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    2.7775    1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -4.2153    0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    0.9357   -1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -4.3292    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    1.3599   -1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -2.5462   -0.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -2.3747   -0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090    2.9127    0.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    2.3792    0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    1.2603    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -0.1316    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    2.0266   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366   -0.7569   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -2.1453   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    1.9792    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    1.4012   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    0.0095   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    2.2483    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -3.0936   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107   -2.7744   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    2.8632   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    1.7659   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -3.1926   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    2.1428   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -2.6241    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    1.6581    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933    3.1121   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -1.8392   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -2.7405   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -1.4856   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972    1.9979   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623   -0.4770   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.0042    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    3.3349    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -2.1443   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -3.8159   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558    2.8336   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    3.7873    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.6014   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -1.4449   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431    3.5256    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    3.0522    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -3.2549    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -1.5875    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -2.9095    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454    0.7227    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4419    1.6707    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5542    1.6514    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
  9 42  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 43  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 27  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 28  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2999311

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.33
10 -0.73
11 -0.49
12 0.09
13 0.1
14 -0.15
15 -0.15
16 0.29
17 0.63
18 -0.15
19 -0.15
2 -0.43
20 0.34
21 0.57
22 0.3
23 0.3
24 0.57
25 0.69
26 0.69
29 0.15
3 -0.57
30 0.15
33 0.15
34 0.15
4 -0.57
41 0.37
42 0.37
43 0.37
44 0.37
5 -0.57
6 -0.57
7 -0.57
8 -0.49
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 11 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 12 13 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
25

> <PUBCHEM_CONFORMER_ID>
002DC40F00000001

> <PUBCHEM_MMFF94_ENERGY>
50.238

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.856

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18194116305632138818
11014199 57 17616536593772453787
12522641 33 18262515885368326781
12788726 201 18189890001603280026
13402501 40 18267868452708608878
1361 2 18336829671810765441
13726171 33 18337113462144192136
14363568 33 16531744222419378930
144659 178 18337113470449498085
14790565 3 18337396048962953020
15483637 11 18338516443033374135
15927050 60 18341326709360811879
15968369 153 17914592077244287847
16112460 7 18199479762027488473
17852330 162 18193021351744640084
20465049 17 18269561542228582188
21304303 94 18269565931896207438
21360443 126 18334573538517295805
3014063 31 18195525016112909910
338550 245 18334302010389443549
4058900 60 18122348969457314541
4073 2 18270673285866091304
469060 322 16515677875004647287
59520647 119 18409166615844669071
653340 110 18196359540821561097

> <PUBCHEM_SHAPE_MULTIPOLES>
524.94
13.66
5.75
1
3.73
4.91
0.13
-8.82
-1.24
5.91
0.58
-0.12
-0.23
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1049.498

> <PUBCHEM_SHAPE_VOLUME>
308.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$