6455
  -OEChem-05072414253D

 28 28  0     0  0  0  0  0  0999 V2000
    0.3306   -2.3795    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    2.3025    0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    0.0073   -0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -1.1775   -0.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    1.1614    0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    0.0047    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.1198   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -0.0556    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -1.2958    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    1.2598    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    1.4170   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -1.0864   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -0.2768    2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -0.0009   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.1369   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.8673    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.8746    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    1.5082   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    1.4666   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    2.3085   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -1.1518   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -1.0050   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -2.0393   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.5029    2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.2457    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.2538    3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -2.0438   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    2.0190    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
14 0.69
2 -0.57
27 0.37
28 0.37
3 -0.57
4 -0.49
5 -0.49
6 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 7 11 12 hydrophobe
6 4 5 6 9 10 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>
5

> <PUBCHEM_CONFORMER_ID>
0000193700000001

> <PUBCHEM_MMFF94_ENERGY>
44.4641

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16879920887535363196
12138202 97 17973466565218960276
12326174 3 15554446305900159470
12423570 1 11075740811314477164
12725867 57 18060414694655074397
13024252 1 15870011846804330012
137420 1 15581209264965500620
14713566 1 18188790425767025150
14817 1 11199069903913301732
15775835 57 17313675952444254148
16945 1 17969806127500759894
20653085 51 17025747985071761676
23419403 2 14687799378324744476
241688 4 17987250927537175665
2748010 2 18050845821526692823
305870 269 16516244175185254132
430814 3 15647911476935047734
4369600 1 18412832399341561221
5084963 1 18271255906283541607
68250623 7 17688583184203999808

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
3.07
1.89
1.79
2.58
0.04
0.55
-0.26
-0.98
-0.37
0.12
-1.42
0.14
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.251

> <PUBCHEM_SHAPE_VOLUME>
148

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$