2449
  -OEChem-09272320583D

 52 53  0     1  0  0  0  0  0999 V2000
   -1.3245    0.1868    1.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -3.7727   -1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    0.9451    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076   -0.3970   -0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    1.0281   -0.8033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2627    1.6295   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    0.8837   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.4359   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    1.4199    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    1.7735   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -1.4357   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.6906   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -0.7296    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -2.1498    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -2.8561   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -3.1495    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    3.1012   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885    1.1025   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419    1.1830    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -1.2572   -2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -2.3283    2.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -4.6135    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    3.7854    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.7867   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    3.1281    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119    0.4812    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    1.1840   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    2.6418   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    1.7502    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.1699   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.8968   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    2.4879   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    1.3376    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -0.3872   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    0.8242   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    3.6640   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950    0.0698   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    1.0163    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752    2.2563    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.4261   -3.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.9690   -3.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -0.2721   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -3.3480    3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -1.6927    3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -2.0526    3.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -5.1075    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -4.8032    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -5.1014    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    4.8310    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066    1.2774   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    3.6614    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4994    0.4965    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 52  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 36  1  0  0  0  0
 18 24  2  0  0  0  0
 18 37  1  0  0  0  0
 19 26  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2449

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.14
11 -0.12
13 0.54
14 -0.12
15 0.54
16 -0.12
17 -0.15
18 -0.15
19 0.06
2 -0.57
20 0.14
21 0.14
22 0.14
23 -0.15
24 -0.15
25 -0.15
26 0.66
3 -0.65
36 0.15
37 0.15
4 -0.57
49 0.15
5 0.28
50 0.15
51 0.15
52 0.5
8 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 26 anion
3 5 6 7 hydrophobe
3 9 12 19 hydrophobe
6 10 17 18 23 24 25 rings
6 8 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
39

> <PUBCHEM_CONFORMER_ID>
0000099100000001

> <PUBCHEM_MMFF94_ENERGY>
58.4268

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18188216403193054258
12597179 24 18339090276301626191
12616971 3 16226046709235486380
12788726 201 18266160894176518859
13004483 165 17979920737076203307
13135754 10 17750256822783101274
14844126 61 18339636871241312234
14866123 147 18336546113701050459
15042514 8 18265054811374906205
15927050 60 18339641140012121303
20101258 96 17908707576347774100
20567600 347 18264778666711254845
21133665 82 18197500624281670980
23419403 2 17480913741773152991
23598288 3 18264219178074375268
23728640 28 18410574019548158276
3383291 50 18409728495127796707
3411729 13 17978792303482119097
3610482 184 17895771681288612532
4015057 19 17916566765642201000
4073 2 18409445921879031384
4408954 64 16738092683561185891
484985 159 18115860961842639562
497634 4 16951416592803742414
58260988 114 16878234163541519448
59755656 520 18408879607821687100
6669772 16 18267023864585459695
9981440 41 18339933606089288513

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
11.31
5.21
1.84
34.17
4.07
0.05
-10.66
-1.55
-7.07
-0.82
-0.97
2.01
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1070.389

> <PUBCHEM_SHAPE_VOLUME>
288.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$