109455
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.3492   -0.5090   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.3277    1.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    1.8182   -0.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -0.4183   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    0.1719   -0.2858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6295   -1.0099    0.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9164    0.7164    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -0.8489    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    1.2373   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    0.4226   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -1.9708    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.5716   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.8218   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -0.5506   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    2.5191    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -0.5755   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -2.0673    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    1.6203    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    0.9251    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    0.7833   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174    1.7898   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    1.9462   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    1.3052   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -2.9676    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.7000   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654    0.5219   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    3.4780    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.9538    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    2.7103    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6  8  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  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 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109455

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
12
2
7
13
4
24
17
16
11
9
20
8
21
10
15
18
5
1
23
6
14
3
19
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.08
15 0.28
2 -0.56
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.36
4 -0.53
5 0.28
6 0.7
7 0.28
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 2 5 6 7 rings
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001AB8F00000007

>  <PUBCHEM_MMFF94_ENERGY>
45.8639

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.486

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18333449854771152221
11471102 20 18336825286490640974
124424 183 17822572716017021122
12500047 106 17675927586050776347
12654215 9 18261956245826569998
12932764 1 18113907065070546771
13134695 92 18267015068761144446
13294875 104 17604974936694977027
13922767 16 18409725158322991472
14250199 8 18343866606299772357
14993402 34 18059573546800917766
15219456 202 18187367644535094033
15775835 57 18271530883112045725
16945 1 18340214007276676218
18186145 218 18271254905624863148
18219364 16 18261968383261652371
19049666 15 17677616345932757939
200 152 18273491274164509319
20233049 118 18186804643369204076
20645476 183 17988633078573977535
20653085 51 18335979792672515989
20715346 28 18041570225180572259
21524375 3 18196090173542182922
21639500 275 18413383241797940909
22096605 113 18411130359916130749
22892500 29 18409440362972713932
231179 274 18187644669825615374
23402539 116 15554161471947878034
23402655 69 18339354146545098349
23493267 7 17095248024827094288
23557571 272 17531257166726271043
23559900 14 18127150748170106588
25 1 18261111807863901391
2748010 2 18193852654484376254
3060560 45 18200872881514270334
474 4 18341327906918345496
63268167 104 18411142394082366763
7364860 26 18272090491839269538
74978 22 18341898497507764367
77492 1 17704075058152277163
7832392 63 17840318721988534241
8050 44 18338513170088823201
81228 2 17110726670587732802
84936 182 18059852917396790408

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.61
2.1
1
2.68
0.67
-0.12
2.25
1.16
-1.88
-0.21
0.8
0.21
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.522

>  <PUBCHEM_SHAPE_VOLUME>
162.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
