69227483
  -OEChem-04202405583D

 42 44  0     0  0  0  0  0  0999 V2000
   -3.3493    2.6657    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999    1.7222   -0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -3.4372    0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -3.0542   -0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7905    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -2.1467   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132   -0.8753    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364    0.5096    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    1.3049    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -1.4257    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    0.7661   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -0.5978   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -4.4745   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -2.6562    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    2.9231   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -1.1842    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.7001   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    0.7255   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.7042   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    3.0539   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726    2.4460    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    3.4247    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -2.7045    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -1.3261    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -2.6252   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -1.2390   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.9491    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -2.5044    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294   -1.0182   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -4.6902    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -5.0967   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -4.7209   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    3.5071    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    3.5144   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -0.5508    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -1.3756   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    1.4639   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    0.3473    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    3.8165   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    2.7350    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508    4.4755    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  3  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69227483

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 0.3
14 0.62
15 0.56
16 -0.14
17 -0.18
18 0.03
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
42 0.15
5 0.14
6 0.3
7 -0.14
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 2 9 11 15 rings
6 18 19 20 21 22 23 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
042053DB00000001

> <PUBCHEM_MMFF94_ENERGY>
62.0203

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10937287 8 18410856611580590150
11370993 70 18410856602821837488
12769317 202 18341888584965734568
12788726 201 17831566948877025730
12925494 130 18337954472712700977
12978246 48 18192155012636491216
13590594 115 17257945792541587930
138480 1 17978511936421899682
13965767 371 18040987467254869318
14223995 32 18341884247656161552
14251764 38 18339361847152609737
14251764 75 18342469131379536569
14468879 13 18261398887688408171
14790565 3 18337956800315553684
14932702 115 17767981087841924872
15142526 21 18259983781706031443
15320467 1 17834395996484687084
16760501 71 18267315248816671817
17834072 32 18411139177489264154
18681886 176 18197210356848581242
19930381 70 18410009901669931833
21033648 144 18187075140235498063
21133410 127 18113618945938569356
21315764 268 18045497518002096749
21388113 180 18411423937947456652
21860390 5 18055355730023678702
23227448 37 18125443257154602478
23559900 14 18195524796779765363
245318 6 17896616144050764580
2838139 119 18411416254482936214
325973 47 17689430490662302109
3298306 158 18272083932928674448
474 4 18338796706734361939
5048184 11 18340207504785685424
5104073 3 18188216394961764419
6328613 192 18044101370622640940
6371009 1 18267004232490201524
67856867 119 18337384937867351243
7288768 16 17969218000771270690
7808743 9 18195525033371614800
9981440 41 18335423512418716827

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
12.83
5.39
0.68
0.28
2.84
0.01
-13.52
-0.46
-2.25
-0.34
0.09
0.09
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.736

> <PUBCHEM_SHAPE_VOLUME>
249.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$