101003
 OpenBabel05082101313D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0058   -2.0720    0.7869 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    0.4990   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -0.9497   -1.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    1.1646    0.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -1.8805   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -0.5003   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -0.8192    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.2193    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -0.0575    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.3732    2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    1.3524    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    1.6410   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -0.0043   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    1.0341   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -2.6252   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -2.0865   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900   -0.6531    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.4903    2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.2612    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    0.4975    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454    2.0689    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.5589   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -0.1081   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.7936   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101003

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
10 0.14
11 -0.15
12 -0.01
13 0.16
14 0.16
17 0.15
2 -0.28
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.62
4 -0.62
5 0.41
6 -0.04
7 0.41
8 0.17
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 2 6 9 11 12 rings
6 3 4 7 8 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>
00018A8B0000000E

>  <PUBCHEM_MMFF94_ENERGY>
27.6848

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408322173038855541
11471102 22 13768194043463086094
12491281 212 17822583831761355940
13132413 78 17977933597658763770
13538477 17 17677045866706676307
13764800 53 18114476646659052195
13839132 238 18411698820075307086
14386348 128 18341339890119635905
14817 1 15006370262169369026
15775835 57 17676488371287835420
16945 1 18339640169438617847
17357990 137 17821729442269811308
17834072 14 9510894787449076307
19837323 101 18115886250335421154
20511035 2 17760343527834423543
21730867 7 14129066893371764712
21947302 44 17346305025129349098
22802520 49 18269573743798465062
230 275 18339627945982597571
23236772 104 17604434144540917813
23557571 272 17905902726854240030
25610 171 17975969083479894251
305870 269 18113893823733787466
430814 3 17531258256909628838
549884 4 17775002345451705585
7364860 26 18193553363645997559
81228 2 18053937639576756615

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.13
4.71
1.89
1.5
1.74
0.59
0.69
-2.1
-0.71
0.61
-0.03
-1.26
-0.02
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
574.63

>  <PUBCHEM_SHAPE_VOLUME>
159.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
