529055
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -0.3578   -1.7091    0.1988 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.9643   -1.1098 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.5701    0.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -0.7533   -0.6685 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2001   -0.7410    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.7998   -0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6849    1.3239    0.2359 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3396   -0.0256   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -0.0805    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -1.5705    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    2.8217    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -1.2771   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -1.7766    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7882   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.1245    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    1.0784   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -0.4053   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -0.2099   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    1.0614   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -0.4908    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -0.2497    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    1.0081    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -2.5892   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -1.6356    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -1.0799   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    3.4154    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    3.1386   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    3.0816    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  6  0  0  0
  7 11  1  0  0  0  0
  7 15  1  1  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  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 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529055

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
14
8
16
11
6
15
10
17
12
13
5
9
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
16 0.36
2 -0.46
3 -0.9
4 0.46
6 0.5
7 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 cation
1 3 donor
3 5 8 9 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0008129F0000000E

>  <PUBCHEM_MMFF94_ENERGY>
28.0913

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342166799893468859
12932764 1 17489580156531418318
13839132 238 18055640503698438684
14128692 85 18115592680704171535
14817 1 13895977317516180204
15775835 57 18198633133125070536
16945 1 18340481162573621330
20388701 513 18339630192181993161
20653091 64 17824263919440111879
20871998 184 18201443553718175591
21040471 1 17907018374262710036
21501502 16 18194122919718017110
21922407 69 17459180786047657960
21930827 45 18127686024567492744
22802520 49 17986126118837005950
23236772 104 18113628888702383984
23402539 116 18343296002614675966
23552333 60 17313653936769097890
241688 4 18412547621629783345
25610 171 18341313540157405211
2748010 2 18268978938125265749
5084963 1 18131352981808710026
528862 383 17832976518440536473
54338 74 18260542325101536669
7364860 26 17764592409930727893
75552 356 18408324388708898798
81228 2 18340205181261281841

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.09
4.06
2.31
1.07
0.7
1.54
0.15
-1.59
0.05
-1.49
0.19
0.56
0.07
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.93

>  <PUBCHEM_SHAPE_VOLUME>
147.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
