134715456
 OpenBabel05082101323D

 75 77  0  0  1  0  0  0  0  0999 V2000
    7.0916   -0.4496   -0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -1.7044    0.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2416   -2.0492   -0.8302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1002   -1.7969   -0.6313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7663   -1.2874   -2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -0.9959   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.7363    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -1.7496   -0.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3362   -1.5077    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -0.2927    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -2.5251    2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -2.4346    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -2.5643   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -0.5492   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -0.2763   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -0.3121    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.5179    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    0.6479    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    1.9955    0.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1673    1.5421   -0.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5275    0.8664    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    1.5305   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331    2.3285    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    0.8714    0.4441 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7161    1.8083   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    2.7689    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    2.9621   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359    1.5605   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4236    3.8312    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -3.1258   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -2.8391   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -0.3426   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -1.9311   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -1.2977   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    0.0803   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -3.7521    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -2.6887    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -2.0600    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.0537    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -0.3010    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.4713    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -3.3520    2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -1.6137    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -3.4366    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -2.2057    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -2.3339   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -2.3581   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777   -3.6383   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    0.0668   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    0.1595   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.9139    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763    0.1034    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    2.2894   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    1.2046   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    1.8273    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    0.0923    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    2.2660   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.5493   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127    2.0422    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.1775    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    1.6878   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018    2.8488   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    2.6015    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    3.8451    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    2.4695    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    3.4393    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    2.9538    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.5960   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0513    0.4793   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811    1.7734   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647    1.8390   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4838    4.0392    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741    4.2010   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572    4.4115    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1725   -1.0225    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 75  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  2  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 19 53  1  6  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 20 54  1  6  0  0  0
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  1  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
134715456

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
12 0.14
14 -0.15
15 -0.29
16 -0.15
17 -0.29
18 -0.28
19 0.14
20 0.14
21 0.14
24 0.28
4 0.14
49 0.15
50 0.15
51 0.15
52 0.15
75 0.4
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 26 hydrophobe
3 23 28 29 hydrophobe
5 2 3 4 5 6 rings
6 18 20 21 22 24 25 rings
6 2 4 7 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
080798400000000C

>  <PUBCHEM_MMFF94_ENERGY>
80.2448

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18342454880682978636
1200032 147 18058180440389117659
12107183 9 18194393403741743722
12390115 104 17895480335849626082
13540713 5 18266157484305276011
13726171 33 18130233649603462537
14257110 125 18411419488767448265
14739800 52 18341878672186497147
14856354 85 18127692853930380791
15064981 194 17898019172295538542
15163728 17 18201449047103030191
15183329 4 16773805792146989762
15198563 99 17772448309807669455
15238133 3 18408324410911839372
15297060 5 17703512116841544929
15510800 12 11746936469384195409
1577012 14 18335701672223798452
15840311 113 18189056396180790237
17492 54 17917711258493272665
19438510 23 18411702062823036715
19958102 18 16056613053562676782
21756936 100 18410853295512565795
21859007 373 17703498944551569872
22122407 14 18334863865073619232
23522609 53 17895207648781990876
23559900 14 17630607816993468311
2838139 119 18272646874313084529
3472631 163 18341050723177985237
3552219 110 18189051075123213791
38570 142 18335713697425371478
392239 28 17603576435203242438
445580 204 18411698807348771104
44802255 64 17489029378683788510
508180 173 18130511928728976496
5104073 3 17749106677728220971
6299153 45 18338233752976304786
6327066 14 18270678659170462629
636775 72 18195805387579152504
6376802 137 17608101085257395283
7288768 16 17967537882600352555
7808743 9 18271802390028688707

>  <PUBCHEM_SHAPE_MULTIPOLES>
590.94
18.24
4.04
1.64
8.65
1.5
-0.13
19.23
-0.78
-5.25
0.75
0.21
-0.9
-2.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1207.967

>  <PUBCHEM_SHAPE_VOLUME>
342.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
