92543
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    3.4006   -0.6483   -0.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.6039   -0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6314   -0.6330    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.2516    0.1017 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1710    1.2198   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.3395    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -0.3682    1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -1.3290   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    0.9145    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -1.0576   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    1.1858    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    0.1998    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    1.3547    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -1.0571    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848   -1.4071   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    1.1652   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    1.9784   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.7275   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    0.4667   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -1.3809    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.2485    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -0.4690    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -2.3120   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.7017    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -0.1661   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -1.8255   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    2.1619    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274    0.4103   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  6  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92543

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
13
28
9
21
24
12
7
17
10
23
16
27
8
5
19
11
15
6
20
4
26
14
3
29
2
25
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
3 0.14
4 0.28
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001697F0000000D

>  <PUBCHEM_MMFF94_ENERGY>
32.3579

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17458343031075174914
11062470 55 15698000738582083811
11132069 177 18272647939770851257
12716758 59 18059860549574390595
12932764 1 17821725048317833420
13296908 3 17561367287745993742
13581323 91 18273215321977463199
14144814 61 18186800279255130802
14325111 11 18343866614747074296
14993402 34 18040720272611732078
15219456 202 17132113537293881194
15775835 57 18408327670164250113
16945 1 18409166588919720441
18175812 5 16845570928655025800
18186145 218 18040433325677822703
19026448 4 17346878940234399624
20201158 50 16988849371196811975
20279233 1 17275384317556287614
204376 136 14548440488777658850
20645464 45 17060623308752278907
20645477 70 15719661092048545754
207724 885 17676487254490622384
22169311 21 17489866037938683902
23402539 116 17703780397742174789
23463225 33 18187922842146633106
23552423 10 18115871991106918605
23557571 272 17346325933304458773
23559900 14 17989488490167095256
3248919 1 18410294739273479134
369184 2 16988846085615434659
57812782 119 17917989477462649096
7364860 26 18197503033146978692
74978 22 17749678500967400290
77492 1 18259704510046945513

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.41
1.3
1.06
1.38
0.07
-0.02
-0.68
0.58
-0.51
-0.15
0.77
0.1
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
484.647

>  <PUBCHEM_SHAPE_VOLUME>
142.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
