15643
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.6077    0.0732    0.1936 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.8506   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.3855    1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    1.3907   -0.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.8069   -0.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -0.4663   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    2.3070   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -2.0405    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    0.4694    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -1.0151   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    0.8614    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -0.6231   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.3151    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.1899   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -0.2717   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    3.1995   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    2.6266    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    1.8440   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -2.5488   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -1.8329    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -2.7189    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.9134    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.7456   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    1.5908    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -1.0484   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    0.6200    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15643

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
1
20
16
15
12
14
18
3
19
10
7
4
9
6
17
13
5
8
21
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.36
15 0.36
2 -0.35
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.7
4 -0.9
5 -0.9
6 0.08
7 0.27
8 0.27
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 6 9 10 11 12 13 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00003D1B00000001

>  <PUBCHEM_MMFF94_ENERGY>
19.6698

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342168968957610696
12932764 1 18336274439860502834
13764800 53 18042693805810849805
15219456 202 18201715146070057356
15775835 57 18262518087277398321
17844478 74 18342740757858541299
18186145 218 18201729405625276182
200 152 17203600489244941623
20645477 70 17418094265400220950
20711983 171 17967535627837291852
20715346 28 18273207604026805228
21524375 3 17390783367508688685
22802520 49 18129098931400708164
23402539 116 18114451361833269510
23557571 272 18410859858217150468
2748010 2 18131346401881850284
3248919 1 17417528004164020842
5084963 1 18341336660093024674
57812782 119 18341325669287622906
6049 1 18272091595313678716
6333449 129 18336540526249005829
8030462 33 17385442115871505738
81228 2 18187089451324990673

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.68
6.26
1.81
1.17
0.81
0.37
0.2
-0.58
-0.4
-2.21
-0.41
0.05
0.22
1.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
484.509

>  <PUBCHEM_SHAPE_VOLUME>
151.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
