10176752
  -OEChem-06042102473D

 36 35  0     0  0  0  0  0  0999 V2000
   -2.1921   -0.5964    1.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    1.6301   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4095    0.7172    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -0.6540   -0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -0.1807    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.3357   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -0.0419   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -0.3995    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    0.1831    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -0.4804   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    0.3611   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    0.5513    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -0.5817    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -0.7575   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631    0.5848   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    0.7039    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.0453    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -1.2431   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    0.5094   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -0.9444   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    0.8010   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -1.2704    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    0.4871    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.0720    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.6704    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -1.3593   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.4099   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    1.2293   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -0.5164   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    1.4392    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -0.3163    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    0.6776   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -0.6146   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -1.2980    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791   -1.3104   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096    2.4913   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10176752

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
13 0.57
14 0.36
15 0.66
2 -0.65
3 -0.57
33 0.37
36 0.5
4 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009B48F000000001

> <PUBCHEM_MMFF94_ENERGY>
5.7367

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18260828168118737645
10968037 39 15913329108571626695
11315181 36 17676208012928586647
12091667 2 18342457066826639423
12714333 28 17918275355192327310
13288520 33 10087638200419661295
13533116 47 18261384508966491866
13668630 136 9223236260845243584
14123256 10 15051734192239040364
1420 363 12396299249197678500
14251764 18 16805325521944943322
14251764 46 17240482515734653795
14350574 20 9655574106652505358
14729087 3 18272647944187332704
15048467 5 18411981360319899564
155225 1 18342176619397340417
15716309 27 12540698128194952512
17834072 8 16774077380087645752
17834076 25 18040154019875893758
20281389 69 18334010580179739300
20621476 8 17895191070118212502
20645477 56 18341892983497457847
20767249 213 18413390933941930192
21130983 4 18187367649394648396
21150785 3 16415474960859578397
220451 1 17313099774677655450
22224240 67 16660644081054128378
23035841 295 15574711405123116738
23402539 116 18343297089172479286
23521765 1 18341894104352040198
23559900 14 15769764793254701258
246663 6 8430313554115544125
300161 21 18060418019550670366
33532 11 11386354942933958832
42788 4 18413670227507797262
5104073 3 16226622912835653104
57583515 80 17989489627901041978
59755656 520 18261386771697136702
8209 1 15698000742929850462

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
20.29
0.96
0.85
18.66
0.2
0.11
6.52
0.58
-1.1
-0.07
-0.02
-0.05
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.54

> <PUBCHEM_SHAPE_VOLUME>
179.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
