27208
 OpenBabel05082101303D

 42 42  0  0  1  0  0  0  0  0999 V2000
    0.8732    1.7291   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.7822   -0.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3468    0.4536    0.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6531    1.4378   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.4670   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.1094   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259    0.4816    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    1.7115    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -0.9072    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -1.3183   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -0.4157    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -1.8059    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.9007   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -0.4056    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855   -1.0369   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    0.7709    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -0.3004    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    2.3840    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    1.7470   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -0.1468   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -1.0870   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.0421   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    0.5946   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    0.4121    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185    0.9107    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    2.5088    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    1.5045    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    2.1060    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -2.3204   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    0.4620    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -1.1944    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.2508   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -2.8009    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -1.9321    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -1.3760    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.7715   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3433   -1.8883   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -1.3979   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233   -0.3048   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882    0.4695    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975    1.2116    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    1.5604    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  1  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27208

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.29
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
2 0.28
29 0.15
32 0.4
36 0.15
5 0.14
7 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 8 hydrophobe
3 14 15 16 hydrophobe
4 3 6 11 13 hydrophobe
6 2 4 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00006A480000002C

>  <PUBCHEM_MMFF94_ENERGY>
29.5884

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

>  <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18202288039247230977
11458722 120 18262524697933751969
11615757 297 13334736834530885861
12251169 10 16774072973409105962
12293681 25 17764577734196614838
12617007 42 16153712020317317774
12670546 56 18410851062604046273
13073987 5 18412828019065549097
13675066 3 18409733980270168249
14252887 29 17967809470683647160
14289901 80 11599737129743646023
15375358 24 16343990208591020071
15788980 27 18411702084751494995
15848700 24 18040150712635096476
15885798 251 18410856529633320265
17834072 14 17918277532645775049
17834072 8 17095518487797834163
18186145 218 13984663697905997559
19784866 140 16298661690167761163
19784866 240 17822577092878943642
20369508 70 17894625976390521946
204376 136 12535339104120774973
20645477 70 18410014346623518694
21250096 35 18413669106194395963
21501925 9 18131917048205630530
22224240 67 18200863063930960586
22854114 59 13183024012211311875
23253445 4 17632283588914932666
23402539 116 18201996608605146573
23419403 2 18197187353019191152
23557571 272 16630261215903424281
23590187 302 13045942408529204358
251288 83 16988848276091064142
2637199 183 11746937572673428794
3009799 131 14490478565463252538
3060560 45 16660353813978760442
347723 3 12324237253050432774
4047638 21 9583520927898759152
4072396 5 17704070668727271119
42 15 18413671301159898491
427121 178 14117796929657968686
449060 50 12535628280190066579
449060 62 9655578512882743179
4990 188 14345798240372254427
5104073 3 18273220824384627067
522135 26 12324233975299341402
5374978 207 17703793621613838779
573450 72 18131632279674923203
59755656 520 12751226000848973420
6333272 397 12391509797589588002
633830 44 14345796097558314707
6442390 28 11887663009519868852
76465 3 18042115471679979602
9882013 296 11240001131497257187
9971528 1 18114178657132285149
9999458 23 11671791476712802496

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.86
1.7
1.26
13.37
0.23
0.24
-4.49
-1.93
-1.01
-0.1
-0.68
0.12
-0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
634.224

>  <PUBCHEM_SHAPE_VOLUME>
194.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
