5445747
  -OEChem-05072419323D

 48 50  0     0  0  0  0  0  0999 V2000
    2.7805    1.1222    1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -2.8275    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    0.1832    1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    1.2969    0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    0.9004   -0.6176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -0.8925   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    2.0453   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    1.7092   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    1.2638    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    1.8505   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -1.0804   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.0542    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    0.9561    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    1.5429   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    1.0957   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -2.2170   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850    0.3145    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083    0.2909    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -2.3986   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111    1.5241   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815   -0.8741    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -2.1821   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3972    1.5464   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674   -0.8517   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    0.6594    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -2.5015   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1252    0.3585   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -2.8887    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    2.8198   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.4571    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    0.7096   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    2.1953   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    0.6024    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    1.6502   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -1.6680   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -3.0624   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.8552   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    2.4571   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -1.8317    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -1.8365   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9095    2.4885   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0361   -1.7752    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464   -2.4529   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.3540    2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    1.3659    3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    0.6056    3.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2045    0.3760   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -3.2167    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5445747

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.36
10 -0.15
11 0.12
12 0.62
13 -0.15
14 -0.15
15 -0.15
16 -0.11
17 0.09
18 0.54
19 0.09
2 -0.28
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
26 -0.15
27 -0.15
28 -0.01
3 -0.57
31 0.37
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
47 0.15
48 0.15
5 -0.73
6 -0.54
7 0.44
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 2 19 22 26 28 rings
6 17 20 21 23 24 27 rings
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
005318730000005E

> <PUBCHEM_MMFF94_ENERGY>
86.933

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18342464780741559720
11408170 132 18340760431198574877
11963148 33 18265046019926193387
12236239 1 17968373541338968801
12422481 6 18121748726492110634
12592029 89 18336270123476314658
131258 43 16986893229117959382
13533116 47 18130505241290445611
13617811 41 18411698807613132261
14931854 50 18059032626457379500
15961568 22 17821732736679130957
1601671 61 18335420192255970236
17492 54 18118432617146238230
17844677 252 18337676292128081409
18681886 176 18337392772141049408
20554085 129 18059567040679747616
20612939 158 18338804416511504871
20691752 17 17677912135856215448
22149856 69 18342189860759759499
22393880 68 17703505601260177319
23559900 14 18339359661109468043
25147074 1 18058744481312029569
27425 322 16951703582798198700
3298306 158 18341053016152606759
338550 245 18337391642321486230
3411729 13 18334576845520690174
376196 1 16196179720642479656
4073 2 18113627798413947259
4093350 32 17703518701332546479
42630746 31 18411138021758193183
4340502 62 18201716271092980591
474 4 18333735731751874022
5104073 3 18339931420673394523
513532 50 17346596374742223294
57527295 17 16914293640155690500
59755656 215 18412829087979714101

> <PUBCHEM_SHAPE_MULTIPOLES>
542.79
14.63
3.02
1.55
25.72
2.14
0.76
-5.69
-1.65
-3.15
-0.61
-2.82
-0.51
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1178.793

> <PUBCHEM_SHAPE_VOLUME>
295.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$