441278
 OpenBabel05082101313D

 48 50  0  0  1  0  0  0  0  0999 V2000
   -4.1156   -2.5799   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    1.6152   -0.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    1.5806   -0.2681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5044    2.2036    0.7947 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8267    1.4203    0.7646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7673    1.7320   -1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -0.0452    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    0.0813   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    1.1480   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.6729    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    2.3767   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    2.2895    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    1.1012   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189   -0.5899   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -2.0481    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.9581   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -2.6865    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -0.3990   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996   -1.2144   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -2.7163   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -0.6380    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    3.2431    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    1.8765    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    2.7991   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.2617   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -0.0137    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.7210    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    0.0640   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    1.4664   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    3.4555   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    2.1374   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    2.1732    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    2.6231    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.0210    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.3358    2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    1.4484   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    1.5353    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.0565   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.6298    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -3.7513    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.9402   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -3.5227   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -3.1186   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -3.0904   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289   -3.1069    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -1.1610    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -0.7690    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    0.4212    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  6  0  0  0
  5  7  1  0  0  0  0
  5 23  1  1  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441278

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.14
13 0.41
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.29
19 -0.28
2 -0.81
20 0.14
21 0.14
3 0.14
38 0.15
39 0.15
40 0.15
41 0.15
42 0.45
5 0.27
7 0.14
8 -0.14
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
3 19 20 21 hydrophobe
6 2 3 4 5 6 9 rings
6 3 4 5 7 8 10 rings
6 8 10 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0006BBBE00000009

>  <PUBCHEM_MMFF94_ENERGY>
70.2839

>  <PUBCHEM_FEATURE_SELFOVERLAP>
31.962

>  <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18126544933900460303
10863032 1 18412545413874629564
11578080 2 17917703656053252697
116883 192 18335982059782512054
12035759 4 17822838810747428231
12422481 6 18049755969412306667
12506688 2 18269558406522842554
12553582 1 18265636431546343282
12592029 89 17681562432787631017
12715332 25 18267310832972807425
12788726 201 18057630752767685625
12824470 246 18341902929908459841
13134695 92 17984138438232145965
13583140 156 17703492355887036800
13631057 29 18412828006307578710
14790565 3 17764590915256495521
15099037 8 18409453596046592396
15534591 1 9511462208331629196
16945 1 18118693359424383741
17357779 13 18338219561655597182
19141452 34 18264489486083232188
19591789 44 17902790756612518765
20602899 9 17977931407009230133
21285901 2 17969768860280847919
21339142 149 17702379538128850448
21452121 199 18266168612221947016
21501502 16 18334867129691758892
22802520 49 18043254741213080323
23419403 2 18127384930043374580
23557571 272 18343015589011709162
23559900 14 18339634638059181192
2748010 2 16893421962753961099
38695281 34 17832423095025738861
4340502 62 17911249317109638833
463206 1 18126282188669290182
57527585 103 17606149249721840826
6992083 37 18189351077739272388
81228 2 18333457542736160706
9709674 26 18410859837375517982

>  <PUBCHEM_SHAPE_MULTIPOLES>
421.32
6.59
3.43
1.42
7.25
1.28
-0.2
4.46
0.76
-2.32
-0.22
-0.32
-0.88
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
893.275

>  <PUBCHEM_SHAPE_VOLUME>
234.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
