5280443
 OpenBabel05082101313D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.0681    0.7800   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -1.8702    0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -2.9343    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    2.8645   -0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    0.6490   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.6003    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    0.6394   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.3621    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.0973    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.8145    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.6099    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -0.6835    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    1.8062   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    1.7275   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    0.4853   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -1.0335   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.0909    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -0.7831   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.3414    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.4043   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -2.5001    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    2.7750   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    0.4227   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -1.9600   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    1.8350    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -1.5187   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    2.2675    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -2.6081    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.6256   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -0.1037   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280443

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 -0.14
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.53
6 0.09
7 0.08
8 0.05
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
6 1 6 7 8 10 11 rings
6 6 7 12 13 14 15 rings
6 9 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
57

>  <PUBCHEM_CONFORMER_ID>
005092BB00000001

>  <PUBCHEM_MMFF94_ENERGY>
60.7436

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335983090743610973
10319926 262 18339344337187947850
10411042 1 17833271196427205891
10493431 412 18339369544277550625
10498660 4 18336260146151624709
10608611 8 18342173405853837512
10646746 165 18410292501880224548
11315181 36 17967532415338923724
12107183 9 17973996255225508682
12173636 292 18409726227717107541
12236239 1 17458341966376888130
12390115 104 18270696268119625369
12403259 415 18202279234227041088
12500047 106 18411979165633848254
13073987 5 18334573538601782738
13140716 1 17974859676764465403
13544592 145 18269848531875060550
14508225 48 18124582335750861655
14790565 3 17908712730609502257
15042514 8 18192436496683379403
15196674 1 18411138009184468990
15375358 24 18272089392275024390
17844677 252 18338524131077601056
18186145 218 18201727210401115800
200 152 17060622204808618226
20510252 161 18342459253144016673
20645477 56 18410013234284757832
20645477 70 17203058396143606462
21033648 29 18271516554985427096
21065198 57 18411699920035301594
21236236 1 18412826893710328947
21267235 1 18337116777299593123
21279426 13 18269277859449011198
21421861 104 17750502976618702298
23402539 116 18412538829647092654
23402655 69 18131067100338114972
23557571 272 18342746247148492668
23559900 14 18271807861775124550
245318 6 16448986100328701468
283562 15 18410291424461079675
2916195 48 18342730849902058064
3004659 81 18335425613612532158
335352 9 18267022748231475478
350125 39 18410298038462750009
3545911 37 18342460348455732712
4028521 119 18341892965631935697
4214541 1 18411419514231212472
474 4 16879077545412114420
495365 180 17346021334593014002
5104073 3 18410011005465809410
542803 24 17530686524359763644
559249 180 18337386046670377618
633830 44 18199743644401676445
69090 78 18272086119177836790
77779 3 18412263930592437412
9709674 26 18342463655380539086

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.96
2.41
0.66
9.09
0.24
0
-3.75
0.48
-2.84
-0.06
0.21
-0.01
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
856.39

>  <PUBCHEM_SHAPE_VOLUME>
201.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
