5764624
  -OEChem-05132420033D

 48 51  0     1  0  0  0  0  0999 V2000
    0.1904    2.5258    1.3695 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    3.2787   -0.4265 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    3.9793    0.0946 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -2.3911   -1.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4908   -1.4683    0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.6065   -0.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -1.0576   -0.8116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    0.5393   -0.8853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -0.1317   -1.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.7790   -0.7122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3409    1.3361   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    0.0601   -0.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6536   -0.6837   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    2.9155    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -0.3759   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -1.6368   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -0.7835   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -0.7490    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -0.4006   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311   -1.1960   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -1.1492    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505   -0.8010   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -1.1753    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575   -0.2916   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892   -1.6035    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8387   -0.3331    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8383    0.5641    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -0.0613    2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9300   -1.2954    1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    2.1116   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.1479   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.1504    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.3117   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    1.2511   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -2.7092   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -0.7451    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219   -0.1113   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -1.4391    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488   -0.8154   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.8218   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588    0.5645   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   -1.2062   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -0.7380    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -2.0800    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258   -2.3352    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873    1.5460    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7697    0.3374    3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4832   -2.1228    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 20  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5764624

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.34
10 0.37
12 0.39
13 0.49
14 1.02
15 -0.14
16 -0.14
17 0.11
18 -0.15
19 -0.15
2 -0.34
20 0.62
21 -0.15
22 -0.15
23 -0.14
24 0.48
25 0.14
26 -0.04
27 -0.15
28 -0.15
29 -0.01
3 -0.34
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.37
46 0.15
47 0.15
48 0.15
5 -0.28
6 -0.42
7 -0.7
8 -0.5
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 8 donor
1 9 donor
3 6 7 13 cation
5 5 26 27 28 29 rings
5 6 8 13 16 17 rings
6 15 18 19 21 22 23 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0057F61000000001

> <PUBCHEM_MMFF94_ENERGY>
77.1449

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 11599734956342631096
10693767 8 12468619630815465864
10906281 52 18200888373603322518
11456790 92 18338813273372354081
11545043 162 17385719210693718181
11646440 116 18343866614757727842
11823591 26 10303808779247007308
12035758 1 18202002126978589871
12107183 9 18272092725206770583
12166972 35 17748829618209537852
12422481 6 18059858350820400673
12633257 1 18342740758417607159
12788726 201 18262505984544868170
13150687 139 9078839627767901160
13257819 101 13470409937774039825
13540713 5 17912921970563093495
13590594 115 18410857659653421781
13673619 4 17603585240170880143
13782708 43 17312820494002056011
14028597 1 18260830341398056866
14251764 30 17313104172344033351
14767858 380 8070027761748558651
14849402 71 18196943377359821673
14950920 106 18263098759400150147
15021287 119 18342738555204918159
15081414 286 18201729414009534999
15131766 46 14116359915843604602
15238133 3 17417826058104955769
15352257 5 16588026813959711643
15475509 8 17845117145482879652
15961568 22 12895079517710245675
17980427 23 16988558035302705101
18336668 15 18131354107507295753
19301679 30 18265615386296484514
20511986 3 11959430303029791510
20567600 247 16298381353452537707
20721686 146 13830138269234605411
21033648 29 16773505655558983706
21054139 6 11242254086678061961
21267235 1 18261391118921062486
21304253 13 17989202668383294656
21344244 181 14345798232019911720
21521239 73 13262388952243628904
21623969 137 17603307033311646355
21792961 116 18114451254495945918
22122407 14 14836117818728202306
23522609 53 18118710874448814669
23845131 108 17194050994398376136
24771293 8 17774714359831964972
249057 25 17631449128915426501
2838139 119 14045734911687882947
3178227 256 18334866030021849315
33382 64 16877940521043953234
3552219 110 18260555515801217196
4149490 64 17023184964308336810
437795 51 17676773170885575576
465052 167 17967251992587327646
5104073 3 18199465648343356411
58083652 198 18339350946473170365
6009941 240 17459180794785357285
6058803 2 17768243871119885279
8863177 126 17895762931939174491
999808 66 17168147832230174187

> <PUBCHEM_SHAPE_MULTIPOLES>
543.32
19.87
2.7
1.7
2.37
3.38
-0.72
-13.29
-11.73
-0.29
-0.29
1.25
-0.56
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1188.384

> <PUBCHEM_SHAPE_VOLUME>
295.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$