6175
  -OEChem-06042102323D

 30 31  0     1  0  0  0  0  0999 V2000
   -1.3683   -0.5375    1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    2.3579   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    1.5647    0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -3.0610    0.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    2.2990    0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.2043    0.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    0.6863    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -0.9701   -0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    0.9821   -0.7969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7950    0.5939   -0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6513    0.5865    0.4853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6152   -0.6880    0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5160   -1.9335   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.1073   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    1.1256    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -1.5489   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.5540   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    0.4085   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.4926   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785    1.3954    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -0.8213    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -1.8924   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -2.0707   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    2.5459   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    1.5931    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -1.8039   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.8430   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -2.5709   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -1.9257   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -0.3252   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6175

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 -0.04
15 0.84
16 -0.14
17 0.49
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.57
6 -0.47
7 -0.66
8 -0.85
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
6 6 7 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0000181F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1138

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.961

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411694404770078224
11132069 177 18412822495437062170
12138202 97 18115012001220568087
12500047 106 18337105674893132895
12932764 1 17967523554314957576
12969540 114 17969481746681847869
13024252 1 16009039354287131313
14115302 16 18337121076640848108
14965852 173 18412262847944096235
15219456 202 18411979191171699496
15375462 6 18194399124479270012
15775835 57 18261396585448936107
16945 1 18264191556986525129
200 152 17703501129908876543
20201158 50 18340205189613657590
20871999 31 18260255361731791135
21501502 16 18410012182033575048
221490 88 18268153226605162218
22802520 49 18409727391458072089
2334 1 18194117645012380635
23388829 49 17762053642093464429
23402539 116 17385723582611690134
23559900 14 18270389602748046144
238 59 15803511789981595141
25 1 18194397784502338045
2748010 2 18266169720027869727
2871803 45 18265041608493146207
5493415 88 18342737442455018858
6333449 129 18335699421249225375
69090 78 18338231575232485559
74978 22 18342174462072875097
81228 2 18115584988939853913
8809292 202 18409731750844888586
93112 12 18412260635993734309
9709674 26 18343585152798249287

> <PUBCHEM_SHAPE_MULTIPOLES>
305.56
6.19
2.49
0.85
3.79
0.49
0.05
1.39
0.49
-1.33
0.09
-0.24
-0.16
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.293

> <PUBCHEM_SHAPE_VOLUME>
171.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
