39965
 OpenBabel05082101303D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0325    2.4459    0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -2.0819   -0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.1842    0.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.0140    0.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -1.2939   -0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.5231   -0.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763    0.3547    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -0.8890    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    0.6836   -1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.7518    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.8174   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -0.4219   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    1.3091    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.1193   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -0.2908   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    2.1002    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -0.4576   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -1.0798    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.2022    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -1.7885    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.1140    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    1.6155   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.0997   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -1.6775    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    0.0413    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    1.6987   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    0.9845   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -0.2617   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -1.2754   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    1.8451    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546    2.2184   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    3.0469    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.1183   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    0.0249   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -1.4652   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -0.6914    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -0.8222    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -2.1707    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  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
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39965

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
13 0.69
14 0.84
15 0.56
16 0.3
17 0.37
18 0.37
2 -0.57
3 -0.42
4 -0.42
5 -0.66
6 -0.79
7 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00009C1D00000002

>  <PUBCHEM_MMFF94_ENERGY>
61.9543

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337384946514723347
11132069 177 18270962340894992232
11543360 7 16515685584623553475
11578080 2 17753013255827738548
11680986 33 18051970612920692169
12032990 46 18413392046385965195
12236239 1 18113336410467684930
12553582 1 18342455980379099091
13140716 1 18126001813509467387
13538477 17 18261671592627054482
13581323 91 18343579625554568954
13583140 156 16660655084586143760
13760787 19 17458620125407075755
13760787 5 18408323310972677439
13862211 1 18341608248203206759
14289901 80 14620505791934035159
14787075 74 17968945326214341147
14911166 2 18340200882040995895
14993402 34 18259705605717182854
15196674 1 18410857616650111336
15209294 21 17489319542447942851
15848700 24 18060131072278942980
16752209 62 18341041947884676483
16945 1 18342453777076629051
19026448 4 16298384673541293691
19422 9 18186803552225880282
200 152 18260263049148075014
20028762 73 17772475840116448535
20510252 161 18202004300453821768
20645476 183 17968382371796919798
20645477 70 16370995274973705026
21029758 11 18272926154820249305
21029758 27 18335425698630727961
21267235 1 18336275586954491290
21501502 16 18195806271676971443
2334 1 17692806404108145723
23402539 116 18202278095822999380
23463225 33 18335137549285233018
23493267 7 17603857910754777601
23557571 272 17846221020665292516
23559900 14 18270685393747585564
25147074 1 18196646299019372411
2748010 2 18127414449759372735
296302 2 15502094146032857478
43471831 8 18337951169413221970
465052 167 18265909123473332219
474 4 17387143164130409380
5104073 3 18338232666127922856
537710 114 18408044034834618884
57096353 35 18335707147805817844
69090 78 17274815887319737446
77492 1 18113620071445644712

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.77
8.7
1.88
1.05
0.42
0.65
-0.18
-1.67
-1.05
-0.72
0.29
-0.03
-0.03
-0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
697.905

>  <PUBCHEM_SHAPE_VOLUME>
191.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
