5352437
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
    0.4326    1.4350   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.6074   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -0.6947   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    1.7544    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    1.8293    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -0.5111    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    1.5325   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    0.6065    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.2414   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    2.6207    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -1.6466    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -0.9846   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -1.9036    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -3.1098    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -1.7770    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    0.3816   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    1.1984   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -1.1139   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.4248   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    2.0095    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    2.6183    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    1.5397   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    2.3657   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    0.7109    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.1446   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    0.3300    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    1.9555    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    3.3870    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    3.1593    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -1.4522    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -1.8186   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -2.5642    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264   -1.1679   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -4.0161    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -3.2190   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -3.0759    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.7470    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -2.1648    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -2.3616    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  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 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5352437

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
11
40
16
44
28
46
27
35
17
24
13
19
18
23
51
43
22
31
39
47
9
34
38
25
4
20
2
48
21
33
12
36
26
29
5
37
32
10
1
14
8
41
50
15
7
30
49
3
42
45

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
2 0.14
24 0.15
3 0.14
33 0.15
4 0.28
5 -0.28
6 -0.28
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
3 13 14 15 hydrophobe
4 5 7 9 12 hydrophobe
6 1 2 3 4 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051ABF500000028

>  <PUBCHEM_MMFF94_ENERGY>
23.5122

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 17105386866338736647
11086676 242 18120400857921474811
11471102 22 18059003003614212232
12382932 28 18197498647583897283
1420 336 18409720738427487330
14251745 187 18125713487991561954
14817 1 12137739456045683649
16945 1 18119802758019233716
18981168 100 11239730647004240472
22721475 48 18411984662959891708
23419403 2 16678021960925393420
23559900 14 18196645208572880954
257057 1 18124299773414461527
2748010 2 18338795731502076519
2897 32 17472702425142615198
568465 68 17622153989835379080
576247 118 17627273127079801372
598444 67 18334012774733785291
81228 2 18340494365298158793
8809292 202 18411133606790087262

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.25
3.24
1.3
2.21
0.8
-0.13
1.36
-0.36
-1.19
-0.92
-0.35
-0.12
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.934

>  <PUBCHEM_SHAPE_VOLUME>
183.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
