54765446
  -OEChem-04252408453D

 63 66  0     1  0  0  0  0  0999 V2000
   -2.4613    0.8430   -1.6989 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -3.0038    0.6128 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.2863   -2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    2.0345   -2.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    1.3527    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691    1.1711   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    1.2965   -0.1369 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6338   -0.9934    0.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -0.5142    0.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.2086    0.7387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8509    0.3491    2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    2.3438    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    1.7549    2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    2.8590    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    0.2752    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    0.2673   -1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -1.0720   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598    1.1524   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6451   -0.6414   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671   -1.5263   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413    0.6980   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.3305    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0153   -1.1271   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255   -1.0104    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.2569    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -2.6226    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7357   -1.4752    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644   -0.6335    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -1.3143   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    0.6534    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340   -0.7084   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.2595    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546    0.5786   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    0.4191   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -0.7624    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.3705    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    0.0893    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    3.1814   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    1.9485    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    1.8769    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    1.8678    3.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    3.6643    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    3.3035    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.7991    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -1.7813   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    2.2000   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126   -2.5719   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2726    1.3979   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7576   -0.5608   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1276   -2.1706   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6080   -1.6057    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2083    0.0301    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4795   -0.8733    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8771   -2.5237    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9269   -1.3816    2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -3.4081    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -2.3109   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    1.2025    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840   -1.2915   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967    2.2618    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0717    1.0413   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8825    0.2096   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358   -0.4909   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 44  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54765446

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.45
10 0.42
12 0.36
15 0.57
16 -0.01
17 -0.15
18 -0.15
19 -0.14
2 -0.08
20 -0.15
21 -0.15
22 0.44
23 0.14
25 0.17
26 -0.11
28 0.05
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.28
4 -0.65
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
7 -0.85
8 -0.49
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
5 2 9 22 25 26 rings
6 16 17 18 19 20 21 rings
6 28 29 30 31 32 33 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0343A78600000001

> <PUBCHEM_MMFF94_ENERGY>
76.9313

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.765

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18410576202077373091
10209105 3 10663560183910885068
10577160 103 17168435981253519149
10674148 151 14692568823643549462
10794284 68 17489038063529979145
11135609 187 18188204308417280291
11146851 88 16443349784685578908
11374522 184 17749111101607325643
11374522 81 11167954553618037393
11443803 9 14345791673789298081
11828042 226 18264495151715580876
12082328 90 17774723065926015356
12373685 5 15646766804406448554
12539747 363 17632578262653608137
12788726 201 17774995735766263971
13673619 4 14836399233938886858
13690498 29 17203603757900203240
13726171 33 17169815693128568957
14118638 360 17775287119691403718
14347424 109 9295279557164266806
14444916 359 15051731988762855436
14675019 173 13254794655137279138
14840074 17 16773787091716868023
14856354 85 17417804076140445847
150020 25 18408599266642158286
15064986 266 18338242561611434835
15142383 8 9799689312161652498
15289351 153 10519993647457271839
15320295 40 13190333574140339583
15444296 7 18113621222075569943
15461852 350 15357706292306518042
15669420 48 17894911832397651771
16992752 21 17989209260925790433
16994733 274 17313937503548389037
18335252 98 18261111867972682387
20105231 36 17917711313990704982
21033648 29 17023754399356465014
21049683 271 18335417988848466476
21057603 130 18187093880090342843
21150785 3 18408039615956745742
21403212 168 8574717900975288841
21859007 373 8574446347262755971
24771293 8 16805321054867687509
2838139 119 8646767812161138987
335507 130 18261391178195939335
3552219 110 18060425715963500673
4258327 124 17676780867894316094
4325135 7 18409445899338584622
4366758 6 14201392785410818312
439807 62 14333416640881311676
497634 4 18270114600239714245
5265222 85 18408878525964987631
5381727 24 17821440258671193802
54039377 194 18272089431441452295
57366028 249 18058448871825444464
6371009 1 13045944560387422247
6371380 46 12103559801145107926
6394761 36 12535629383891367975
6691757 9 14273745022779887833
70634741 139 18410854339658727233
9980921 7 17968384546115936868

> <PUBCHEM_SHAPE_MULTIPOLES>
668.98
29.33
2.5
1.9
23.61
0.02
-0.1
6.07
4.06
-0.24
-0.87
-2.91
-0.9
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1402.426

> <PUBCHEM_SHAPE_VOLUME>
379

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$