69516
 OpenBabel05082101303D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.6172    2.2234    0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -0.1442    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    0.2295   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    0.8348    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    0.1660    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.9022   -1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    1.2023   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    1.1492    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -0.8165    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -0.0804   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.2165    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403   -1.1162    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163   -0.7490   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -0.9820   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    0.5940    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -1.8527   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177   -0.2768    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -1.5002   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -0.1164    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    1.1990   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    1.7241   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -1.1132    2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743    0.1972   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -1.6366    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -0.9826   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.2909   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    1.5403    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -2.8054   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251   -0.0026    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -2.1781   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69516

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 0.4
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
6 11 14 15 16 17 18 rings
6 2 3 4 5 6 7 rings
6 2 3 9 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
00010F8C00000001

>  <PUBCHEM_MMFF94_ENERGY>
63.4657

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16805610282497600685
11128504 68 15140967269961976454
11543360 7 16877953724047493838
11578080 2 16556746756053063208
11796584 16 17604420787625664250
12236239 1 16702018699048549380
12251169 10 14836401440976829665
12363563 72 18336273361929030994
12553582 1 17918270935781749676
12596602 18 16486968531192049178
12670546 177 16660370285336648126
12670546 56 17060334132683039473
13533116 47 18130508651731940107
13544592 145 18260265265746877843
13544653 18 18412830161731996396
13583140 156 17418370312049673249
14252887 29 17775007856374826814
14341114 328 16558750126468320622
14386348 63 18260830401358773626
14849402 71 16199285730176469578
15375462 189 17203605982608353042
15848702 151 18343868801117783363
15961568 22 16806171098338314140
16752209 62 16588014740922271233
17349148 13 15410886371502675581
17870717 6 17604153640369637167
1813 80 17703523120753790732
19141452 34 18337114557445183363
19862831 5 14851606583014018548
200 152 18202558471377772249
20374829 77 17894909633379553971
20432913 95 18273496775305478379
20645477 70 18411130376700373966
20871999 31 17168147814538199181
21120745 212 14588995266098932253
22094290 60 17313104133452015861
2215653 11 18334005091306227575
2255824 54 17774156954460263968
23175994 123 18409450302028443265
23402539 116 16588018009360760526
23557571 272 17894342264000042804
23559900 14 17603583062533121444
26918003 58 18272652354928718347
2871803 45 18113899329982198242
3286 77 18413110584389166881
4028521 119 9583524200410994823
474 4 16986288733518388472
4921388 177 16950293888067861395
5104073 3 18057598773189967986
5352402 22 18343591732524375894
573450 72 15985104124169068667
77492 1 16702017612385114612
83771 10 18202563956246240024
90316 7 16343710906677994241

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
10.05
1.6
1.3
1.32
0.08
-0.06
-4.78
-0.11
0.77
-0.01
-0.71
0.11
1.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
815.182

>  <PUBCHEM_SHAPE_VOLUME>
193.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
