54635594
  -OEChem-04262420393D

 72 74  0     1  0  0  0  0  0999 V2000
   -8.2479   -2.5771    1.1489 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -3.3622   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    1.3603    0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    2.1130   -0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -0.7601    2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706   -0.3776    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.8658    0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -1.7215    0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.6382   -0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958    1.1477   -0.4842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -1.0880   -0.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3286   -2.5100   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5167   -0.4532    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    2.1154    0.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1484   -2.5798    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -1.1582   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    2.1673   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    1.0258    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    2.4843    1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242   -0.2025    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -0.7664    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -1.8829   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    0.4239    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.4898   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -4.7202   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8821    0.1617    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    0.4656    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    2.5893   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    1.5769   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    2.6279   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152    0.6880   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384    0.5044   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9815   -0.7437    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1203    1.1178   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2065   -1.3782    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3452    0.4832   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3884   -0.7648    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -0.4515   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -2.8869   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -1.1524    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -0.3284    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    2.9159   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -3.5972    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -2.3457    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -1.5314   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -0.1711   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -1.8335   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    3.2162   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    1.8301   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    1.7233    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    3.4396    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    2.5817    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526   -0.6093    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -0.9587   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -2.9447   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.5186   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3250   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -5.3094   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -4.8592   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -5.1017    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025    0.5783   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065   -0.7280    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    0.8955    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -0.3927    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    3.4425   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    3.4982   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    2.4789   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    2.0537   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   -1.2835    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1008    2.0901   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2655    0.9606   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3419   -1.2592    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
  6 31  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
  9 67  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 68  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  2  0  0  0  0
 27 64  1  0  0  0  0
 28 30  2  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 30 66  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 36  2  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54635594

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
140
39
146
92
167
17
97
84
115
129
82
150
63
152
131
81
148
157
42
177
138
119
114
130
91
141
35
123
133
125
43
22
25
139
112
127
124
21
165
38
105
121
46
142
162
78
113
120
79
172
47
168
27
107
62
103
80
174
169
111
147
6
76
31
60
176
85
110
71
158
33
154
116
122
83
55
100
32
117
161
77
57
68
160
128
86
23
26
170
159
87
135
72
144
58
54
52
93
153
118
149
151
41
18
37
126
109
69
134
96
20
106
164
48
143
171
56
70
10
94
89
34
16
74
50
173
51
24
175
145
132
66
95
28
155
75
99
30
101
102
29
136
44
166
156
108
13
49
7
8
73
40
59
65
64
137
61
67
163
9
12
36
2
98
104
11
53
90
88
45
15
19
14
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 -0.55
12 0.28
13 0.3
14 0.3
15 0.3
17 0.28
18 0.57
2 -0.56
20 0.06
21 0.54
22 0.3
23 0.09
24 0.08
25 0.28
27 -0.15
28 -0.15
29 0.12
3 -0.36
30 -0.15
31 0.69
32 0.12
33 -0.15
34 -0.15
35 0.19
36 -0.15
37 -0.15
4 -0.57
5 -0.57
6 -0.57
64 0.15
65 0.15
66 0.15
67 0.37
68 0.37
69 0.15
7 -0.66
70 0.15
71 0.15
72 0.15
8 -0.66
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
6 23 24 27 28 29 30 rings
6 32 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0341AC4A00000001

> <PUBCHEM_MMFF94_ENERGY>
129.3166

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18193272997235332733
10580692 12 18335983087625368093
10653451 467 18334577987739411128
10674148 151 12247673864525257190
11135926 11 18340755023201142415
11719270 70 18408321120776837217
11963148 33 18261666056483262811
12522641 24 17846492660241236249
12522641 33 18409166631784971420
13402501 40 18410011027663552360
13617811 41 18260837003357206260
13811026 1 18408044013264771955
14118638 360 17988364775734332233
150020 25 18408605847012123023
15444296 7 18409450318743797487
15510794 2 18410011057875581373
15721738 202 18060420184066176417
15728490 51 18342174488407226815
15890870 6 18410858789967603996
16067689 302 18342177722686756758
18335252 98 18410012126462783311
18608769 82 18408882962132785036
19841028 212 18335981952503639219
20771845 171 18040726836366382590
21197605 99 18409449185405212718
21344244 246 18339644435090307026
22149856 69 18272093734555448425
24771750 20 17898302846406710397
335507 130 18411417341536728863
4093350 32 17418379077450326423
437795 51 18343018900014502933
45266715 3 18040435464656433242
57828716 16 14779842610584675465
59520757 100 17240772842734440867
59755656 215 18411136922853324236
6081469 158 9079125466515799736
6086070 43 16343415233098974147
6441014 3 17402612943981887151
9831232 110 18334296457455633517

> <PUBCHEM_SHAPE_MULTIPOLES>
704.9
27.27
3.68
1.16
51.13
2.99
0.08
3.31
1.23
-5.08
-0.28
-0.64
0.11
2.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.703

> <PUBCHEM_SHAPE_VOLUME>
399.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$