8363
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.1218   -1.4816   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    2.2013    0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    0.6359   -0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -0.6171    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -1.4429    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.1685   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    0.7578    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -1.2284   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    1.0633    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.2722   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -1.3216   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.5271    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.4591   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    1.1419    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703    0.9188   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -1.2431   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -0.0114    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -1.0285    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.4691    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    1.2442    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -2.3006   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -2.2930   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    2.5987    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -0.9327   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    2.0946    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -2.1403   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    1.5177   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737    0.0496    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    2.9533    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  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 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8363

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
49
38
48
8
52
26
50
6
40
30
51
32
12
47
22
3
21
28
1
20
44
9
35
5
23
41
13
36
46
7
33
39
31
11
27
37
53
34
4
45
10
29
14
42
15
43
19
18
17
16
24
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 -0.14
5 0.42
6 0.09
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 4 7 8 12 13 15 rings
6 6 9 11 14 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
000020AB00000026

>  <PUBCHEM_MMFF94_ENERGY>
66.2181

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410575127697375376
10646746 165 18410012117535069677
11128504 68 13398345832760590848
11132069 177 18335138678545185685
11370993 70 18413386548822980234
11471102 20 18411981360689112742
12119455 92 18272928314988111942
12162725 195 18272093794352641649
12403259 226 18409725196946464309
12403259 415 18187080650868734917
124424 183 18334861614758240522
12500047 106 18187365466844640122
12507557 5 18341893008518396320
128620 24 13542464262945988937
13675066 3 17895202094782368035
13922767 16 18410855460434116938
14004511 7 18411423886354783219
15196674 1 18411138038948585712
15375358 24 18335422383000326098
15442244 35 18340491041346548890
15536298 74 18413951680740600506
15848702 151 18201441307366150062
17492 89 18341895220596144927
17802600 8 18412259545177815513
17834072 33 18343581871606193654
18186145 218 18272100374179248507
192875 21 18202282489611875761
200 152 17917708011344891959
20300324 65 18202842167380004607
20528008 55 18408322202533537290
20645477 70 18343303626508758454
21267235 1 18412835684875660518
22854114 59 18413106169352534704
23402539 116 18343577452390807767
23402655 69 18343582927846440492
23557571 272 14117530809025726689
23559900 14 18413668019783791936
265663 24 18131066026290283959
351380 180 18412541015991330181
3545911 37 18412829092232437595
4028521 119 18334007264464766141
4214541 1 18411699876758483591
5104073 3 18411139138438959491
69090 78 18413105074004317335
7495541 125 17131263692521560875
74978 22 17241339095364224127
77779 3 18413108359464089358
9709674 26 18411707611720933207
9971528 1 18411699864300921140
9981440 41 17545313541718206208

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.35
1.78
0.82
0.29
0.29
0.06
0.76
-0.7
0.17
0.14
-0.33
-0.07
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
719.842

>  <PUBCHEM_SHAPE_VOLUME>
180.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
