57320331
 OpenBabel05082101323D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0539    0.6683   -0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -0.1245    0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.1341    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    0.6554   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -1.3218    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    1.9363   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    0.2038   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    1.9131   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -2.2782   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    0.8474    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -0.9073   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    0.3798    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -1.3750   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -0.7315    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    0.1929   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.7642    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.3925    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419   -1.6311    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    2.7624   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    2.6651   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -2.3817   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -2.0046   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -3.2833   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665    1.7123    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -1.4192   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.8801    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -2.2397   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -1.0957    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  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
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57320331

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.59
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
19 0.15
2 -0.71
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.18
4 0.11
6 -0.15
7 -0.02
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
036AA38B0000000D

>  <PUBCHEM_MMFF94_ENERGY>
43.2677

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18197782304388897735
10618630 7 18262236617001934158
10799339 124 18343304742962306851
11137873 295 18186793656663506239
11543360 7 13768223691443144994
11578080 2 18056447704263885929
11769659 78 18341608235154274299
12251169 10 18273495667309209696
12553582 1 18408603634993280150
13296908 3 18187076218108706508
13581323 91 17704072910531336109
14144814 61 18413390951190273763
14251717 144 18335416889489403522
14252887 29 18408887317704435618
15279307 12 18197221566459119854
15375462 189 18410012135105290256
15442244 35 18339928121157536553
15477762 27 18334574689362555550
15669948 3 17559397057604034917
16945 1 18263083369403647924
1813 80 17968670311026056078
18186145 218 16732977643904933669
19422 9 18411141380765340979
200 152 18272077336554863359
20279233 1 16370999754096930777
20281475 54 18410575055041484566
20361792 2 18113896044126170132
20442098 301 18130784551413994990
20559304 39 18342180011228812504
20645477 70 18188200004970936343
20871998 22 18337672997508448182
21501925 9 18411693301063359144
22445834 79 18341896315748494675
2255824 54 18263931119071146196
23463225 33 18413109454712456919
23598291 2 18341905133248061365
2748010 2 17763182440908027188
5262128 65 13263250887592259674
6992083 37 18269286663857888689
7364860 26 18340486793698168328
77492 1 18271531999877434565
83771 10 18335420132463615780

>  <PUBCHEM_SHAPE_MULTIPOLES>
278.15
6.97
2.03
0.88
0.87
0.15
0.03
2.87
1.23
-1.43
-0.37
0.27
0.02
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
589.662

>  <PUBCHEM_SHAPE_VOLUME>
157

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
