163261
 OpenBabel05082101313D

 41 40  0  0  1  0  0  0  0  0999 V2000
   -0.7239   -1.3577    0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -0.2907   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -1.9024   -0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    1.6849   -1.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    1.0598    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    1.1686    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.0420    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    1.2275    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -0.1606   -0.3625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2517    1.3688    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    0.2213   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -0.2150   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    0.3926   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -2.1374    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805    0.7310   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -3.3522    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835    0.5193    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    0.1670    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.9216    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    2.0694   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    0.3180   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    1.0003    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    1.9749    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    0.3202    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    2.0787    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.0641   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573    1.4216    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    2.3200   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.7255   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    0.1316   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -1.1295   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.6322   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    1.3072   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -0.4553   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    0.4490   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -3.0510    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -3.9738    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -3.9360    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038   -0.4165    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002    1.3423    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723    0.5045    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  6  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
163261

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
48
32
53
30
76
15
25
13
27
39
34
49
40
64
77
3
20
28
16
18
54
29
67
4
55
10
71
45
69
63
14
73
74
21
70
57
6
12
52
50
68
2
37
43
24
60
62
75
58
19
42
26
11
5
47
31
22
66
65
61
17
41
46
51
23
8
38
35
56
9
36
7
44
72
33

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
12 0.28
14 0.66
15 0.66
16 0.06
17 0.06
2 -0.43
3 -0.57
4 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 6 7 hydrophobe
3 8 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00027DBD00000030

>  <PUBCHEM_MMFF94_ENERGY>
17.0921

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 11240002260656852941
10726558 24 18409725170801711440
107951 10 18261960751458818558
10922049 32 18408320016590310715
12592029 89 18261106357449994642
12644460 14 18339359652587735371
12895836 83 18041288780717318300
13544592 145 18272932756559477536
14251751 93 17631437038012977583
14251752 14 18335702703031786916
15163728 17 17750512879948305340
15375358 24 17844518015257816808
17834072 8 18060701688680766748
18186145 218 18272077335890621128
19784866 170 18260265218666105597
19784866 9 18341324514104905585
200 152 15698005145403476968
20645476 183 18040996306202631682
20645477 70 17274825800642398068
20832881 197 17989490697558960608
20871999 31 18191025818942783110
22713019 99 17917997183103470068
23526113 38 17559384975576181800
23559900 14 17846212332722439304
25 1 18343857831575877259
3071541 37 18336259042381673666
347723 3 17203896253482997929
3759504 43 18186803625156253074
458136 41 18334571304960351859
59755656 215 18202006486676675069
6138700 20 18270965635931603742
633830 44 18129931381772277149
81228 2 17329401348471079251
81539 233 18261944163835620531
9709674 26 17985823976788714480

>  <PUBCHEM_SHAPE_MULTIPOLES>
326.37
10.27
2.47
1.33
0.68
2.78
0.08
-5.79
3.53
0.28
-0.78
0.77
-0.17
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
611.969

>  <PUBCHEM_SHAPE_VOLUME>
202.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
