78476
 OpenBabel05082101303D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2188   -0.9188    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    1.2957    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -0.7262    0.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.4715    0.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4822   -0.3514   -0.6104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2215    0.7188    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -1.2298   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    1.1197   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    0.3108    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    1.2371   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -0.9848    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.8597   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -1.3623    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   -0.4401   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    0.7446   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -0.5090   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    1.7813    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.1842    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -1.0943   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -2.2869   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    1.7255   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    1.5089   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    2.2510   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -1.7109    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -0.1813    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829    1.5775   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -2.3744    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127   -0.7342   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  6  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  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>
78476

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.56
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
3 -0.68
4 0.56
5 0.28
6 0.14
7 0.28
8 0.28
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
6 1 2 4 5 7 8 rings
6 9 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>
0001328C00000003

>  <PUBCHEM_MMFF94_ENERGY>
33.251

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.487

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409164432872920861
10799339 124 9871754580762390781
12932764 1 17967819322985105345
13296908 3 18412265060052720281
13705890 14 18413672417861990320
14252887 29 16128662950686926500
14943859 89 16370729218728847089
15219456 202 18411980303631545657
15775835 57 15213295348513799223
17834072 14 18343294847484302808
18186145 218 18260272931772884169
1986462 14 18186239537273595639
200 152 17775282759740143151
20201158 50 18342460322290458959
20279233 1 18342740714803392790
20281475 54 18060426823938071931
20361792 2 16272205293204970985
20645476 183 16950277425817191355
20645477 56 18261112929188248773
20645477 70 18272091590944962678
20671657 53 18202007598930597944
20871999 31 18260541247829539285
21119208 17 17967249793289336623
21501925 9 18343298159130856834
22485316 2 16845570907301300853
23402539 116 18040425573272559060
23402655 69 18410856534002205685
23559900 14 18411131425168370488
3248919 1 18130515153805894016
4028521 119 17748817497933121621
57812782 119 18412545413858317918
74978 22 15213595540678456412
93112 12 18333733524212465509
9709674 26 18411144631834564255
9882013 296 12535339104046824450

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.82
1.45
0.93
0.88
0.03
-0.01
1.01
1.46
-0.11
0.05
0
0
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
563.789

>  <PUBCHEM_SHAPE_VOLUME>
152.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
