64763
  -OEChem-05042414353D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0772    0.8786   -0.0199 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.2806    1.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    1.1994   -1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -1.2896   -1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -1.1700    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.6980   -0.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -0.5048    0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    2.7441    0.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -0.1690    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -0.7235   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    1.2832    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -1.8351    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626   -1.0424   -1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    1.6992   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    2.3711    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -0.7040    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -1.2508   -0.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8218   -2.7388    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.6778   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    1.2939    0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7146    0.8765   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166   -0.6172   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -0.3138    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -2.0141   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -1.6243    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -2.7747    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -1.3699   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -1.8842   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -0.2359   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    2.0973   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    0.9281   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    2.5114   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    3.3336    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534    2.5145    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    2.1309    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -1.0743   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -1.0900   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -2.9421    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -3.1272   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -3.3000   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -0.8295    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    1.0237    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    1.1566   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    1.3637    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    3.0327    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    3.0170   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -2.2594   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  8 20  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64763

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.22
11 0.22
16 0.57
17 0.36
19 0.57
2 -0.57
20 0.33
21 0.06
22 0.66
3 -0.57
36 0.37
4 -0.65
41 0.37
45 0.36
46 0.36
47 0.5
5 -0.57
6 -0.65
7 -0.73
8 -0.99
9 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
3 10 12 13 hydrophobe
3 11 14 15 hydrophobe
3 4 5 22 anion
4 1 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000FCFB0000000C

> <PUBCHEM_MMFF94_ENERGY>
53.1935

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15719392819632646597
10498660 4 18261383408816618613
10763959 59 17385719158252245389
11578080 2 17272278326378567546
12166972 35 18411703175626059752
12670546 177 17989205975244030631
12916748 109 18410295813015257706
13073987 5 18411134706581251202
14251751 93 18200871786381466365
14251764 18 18187357741179214832
15196674 1 18409448063944313080
15420108 30 15828069344097209930
17844677 252 18343305846774345377
1813 80 13614521874290478131
18186145 218 18335979787966325948
19489759 90 13984654859227137071
20645477 56 18337951298309025024
20645477 70 17274834523784208638
21250096 35 9799687095494005137
21524375 3 18260266321855457355
221357 26 18272088296610269720
23402539 116 18341044146934254031
23557571 272 18119533390655680586
23559900 14 18271804670493026474
3286 77 18413105056930040708
351380 180 18407758131693911012
3545911 37 18410293653279658464
474 4 17676769876519097612
4990 188 18201440242272061774
5104073 3 18411135814187175752
5281201 14 18202005408507742124
69090 78 18408039628214120894
7495541 125 17418086663292074451

> <PUBCHEM_SHAPE_MULTIPOLES>
418.18
12.41
2.48
1.2
5.71
0.32
0.14
-0.27
1.33
-0.08
-0.19
-0.61
0.02
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.172

> <PUBCHEM_SHAPE_VOLUME>
252.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$