64807
 OpenBabel05082101303D

 52 53  0  0  1  0  0  0  0  0999 V2000
    2.8979   -0.9289   -1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104   -0.2717   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.4394    0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    1.1443   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    0.1747   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    2.5623   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450    0.6913   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    1.3582   -2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -2.6096    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -1.6271    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -2.6630    1.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5204    0.5933    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -1.1513   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -0.3140    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -2.0584    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -3.0717   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -1.3012    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    0.7854    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    0.9637   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    1.8254    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    2.1885   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    3.0501    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.2317    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -0.1082   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -2.0244   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315    3.2607   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    2.5605    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372    2.9885   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160    0.5418    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    1.4422   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330   -0.2506   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    2.1034   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    1.6995   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    0.4263   -2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -2.3365    2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -3.6088    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -3.3744    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    1.6024    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -1.5001   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.0105    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -3.0897   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -2.3174   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -3.3025   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -3.9918   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -1.0814    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    1.7141    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    2.3496   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    3.8628    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    4.1857    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -1.6654   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -2.5108   -2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -2.7463   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  1  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64807

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.14
11 0.06
12 -0.15
13 -0.15
14 -0.15
15 -0.15
17 0.33
18 0.18
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.63
25 0.28
3 -0.63
38 0.15
39 0.15
4 0.14
40 0.15
41 0.15
45 0.06
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
4 4 6 7 8 hydrophobe
6 18 19 20 21 22 23 rings
6 5 10 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000FD2700000048

>  <PUBCHEM_MMFF94_ENERGY>
88.4512

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17968106274213767613
10498660 4 18261104201709000253
11273773 38 17258215169054835441
11370993 70 18336537334845802657
12403259 415 18262807387816501737
12730499 353 18334014987010961505
12769317 202 18261946337115413447
12788726 201 17979373966913698790
13402501 40 18409167739992477196
13464514 151 18335704892694981075
13544653 18 8646775477959850563
13944108 23 17975128743328002589
14251757 17 18342745112844505713
14341114 328 13984674654188072565
14347329 18 17822019722135428404
14468879 13 17967527995965471201
14931854 50 18339362942211164637
17980427 23 17906124617586675955
18608769 82 18187938330273573387
20465049 17 18267598901003963817
20600515 1 16237546225607221594
21033648 144 17910962666633571680
221357 26 18344145891191360757
22393880 68 18410285930564612903
23536364 44 17833842572994737886
23559900 14 18272933864629365800
238 59 18131350855683886558
46194498 28 18129108985792729790
508706 21 18116150150205352967
513532 50 18058995195332013314
5252454 2 18040995099248022557
5895379 119 17984692316903506057
7226269 152 18335989692783182010
7399639 24 17550392181831882850
7808743 9 17677061264185310932
84936 182 18263071154901397033
9709674 26 18196092367890669729
9981440 41 18116980286032792115

>  <PUBCHEM_SHAPE_MULTIPOLES>
497.77
9.69
3.84
1.77
4.79
0.18
0.61
5.4
5.18
-1.69
-0.89
-0.15
-0.52
2.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1050.164

>  <PUBCHEM_SHAPE_VOLUME>
279.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
