654950
  -OEChem-04162419043D

 46 48  0     0  0  0  0  0  0999 V2000
    3.3514    2.5797   -0.4821 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -2.3048    1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -0.0812   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -4.1756   -0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904    0.6747   -0.7409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.1777   -1.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.1748    1.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    3.1014    1.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -1.0483    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    1.5301    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    1.5981   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    0.2980   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    0.7440   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    2.4202    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -0.9581   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.1834    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -0.4525   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -1.3349   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429    0.8067    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    1.2506    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    2.9388    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961   -0.8555   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -0.0138   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -2.3607   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -3.0568    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -2.8977    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.9382    2.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    0.5045   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -1.6718   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    2.1938    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -2.3190   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395    1.5078    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    1.5259    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    1.1213    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    3.4980    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1857   -0.5745   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298   -0.3731    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839   -1.9368    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -2.2722   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -2.9609   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -0.9025    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -3.8360    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -3.1013    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -0.9870    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -1.7121    3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -2.3586    2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 21  2  0  0  0  0
  8 14  2  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
654950

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.33
10 0.11
12 -0.02
13 0.14
14 0.41
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.43
20 0.29
21 0.47
22 0.14
23 0.57
24 0.36
25 0.66
26 0.28
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
35 0.15
4 -0.57
41 0.37
5 0.59
6 -0.71
7 -0.57
8 -0.62
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 8 acceptor
1 9 donor
3 7 8 21 cation
5 5 6 10 11 13 rings
6 12 15 16 17 18 19 rings
6 7 8 10 11 14 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0009FE6600000004

> <PUBCHEM_MMFF94_ENERGY>
59.8358

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.787

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18269831072832885166
11014199 57 17762618387438933910
11135609 187 18335424607704253876
12107183 9 17910119010507951633
12467345 10 18343863307981024027
13402501 40 18187648054339219266
13533116 47 18341045303161548055
13583140 156 18341877615936136045
13692114 37 18050272963147965403
144659 178 18046068426187455125
14787075 74 18335422361145759470
14931854 50 18336553737468149526
15927050 60 17839175556803453852
17492 54 17749402463883633670
19930381 70 18340204068548526778
21197605 99 18118128206411663971
21421861 104 18269849635407348689
2818148 4 17765163769889343182
345986 75 18129937875683396048
4340502 62 18264202685595383924
437795 51 18262247715503707347
463206 1 18269834370956487143
5104073 3 17487625349996456947
5265222 85 17828497086895198236
59755656 215 18333724741663533559
70251023 43 18057619672211173310
9981440 41 16332699598284591745

> <PUBCHEM_SHAPE_MULTIPOLES>
516.98
10.05
4.19
1.57
11.3
2.41
0.52
1.2
-2.35
-4.07
1.66
-0.22
0.18
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1090.385

> <PUBCHEM_SHAPE_VOLUME>
292.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$