162413
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
    2.9823   -0.5469    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    1.1816   -0.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -0.3705   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.8808   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -0.2712   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    0.8144    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -1.5478   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -1.7921    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -0.3501   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.6971    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.6643    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    0.6575   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.3115    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088   -0.5263    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -1.2481   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    1.0790   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    1.7460   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    0.6228   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -0.1295   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604    1.7514   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -2.4077   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -1.4788   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -1.9726    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -2.7177    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -1.3216   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -0.2880   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.3240   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571    1.4947    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    0.7873    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -0.2654    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -0.9217    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    0.2838    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    0.6708    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    1.5098    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    2.2634   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
162413

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
56
58
2
73
46
59
31
63
19
13
78
16
42
76
32
57
71
47
34
65
25
4
18
36
51
20
17
64
68
61
8
52
49
9
72
24
5
43
66
41
37
69
40
7
27
67
30
6
54
60
10
74
44
3
22
62
38
77
11
50
23
12
35
33
28
26
29
14
39
45
21
48
75
55
53
70

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.66
13 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 3 4 6 hydrophobe
3 5 7 8 hydrophobe
3 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00027A6D00000038

>  <PUBCHEM_MMFF94_ENERGY>
21.4544

>  <PUBCHEM_FEATURE_SELFOVERLAP>
21.039

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18202847634382865993
10498660 4 17131834210065011521
10980938 120 18334574624916875764
11031198 65 17417809517579393479
11132069 177 18040152945917889399
11615757 297 18341894082697959609
12251169 10 17530962501271933198
12815109 37 10953457431519600406
13549 16 14692575416080095240
13705890 14 11887662996618622550
14123260 362 17632303341696172249
15375358 24 16732979808890054891
15775835 57 18341608243907875604
170605 34 18412544288592990014
17834072 14 15574714707710400215
1798214 20 10087645896600466908
19107657 9 17775286028146997585
20233049 118 17203321178910694898
20279233 1 16370728110954280347
20528008 55 17458343035612839299
20626108 58 12468931952130835529
20671657 1 17560513997887818751
20711983 171 18130782399767105718
20711985 327 13406797718007470879
20742870 56 11167940251318620326
21119208 17 11959731581330323797
21250096 35 10665221557741281948
21501925 9 15864080870783728319
21524375 3 18412541050351114206
22485316 2 12107791812952823103
22959321 60 17822008688142794501
23532345 42 15791738494159027122
23557571 272 16054602153721594698
251288 83 17385447621977504499
347723 3 15267349509162616070
4990 188 14908177551711824063
9882013 296 18409166602242400751

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.95
1.54
1.25
2.59
0.33
0.26
-4.15
1.11
-0.81
0.05
0.29
-0.02
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.518

>  <PUBCHEM_SHAPE_VOLUME>
162.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
