16582
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.9855    0.7677   -1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -0.1099    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    0.0201   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    1.2611    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -0.9874    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.2575   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    0.6051   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -0.7952   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    1.1154   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -1.1196   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -1.6440   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    1.4536    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -1.3057    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465    0.9291    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138   -0.4480    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -0.5902    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -0.9398   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    0.5910   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    1.1542    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    1.8047    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    1.8794    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -1.1007    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318   -1.9879    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3741   -0.5561    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    2.1900   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -1.8348   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -2.7238   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    2.5333    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -2.3788    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    1.5964    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.8557    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16582

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
6 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 4 5 hydrophobe
6 6 7 8 9 10 11 rings
6 7 8 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000040C600000005

>  <PUBCHEM_MMFF94_ENERGY>
49.1617

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 17702393857280529762
10498660 4 14189024306802501315
10980938 120 18412538812878757822
11132069 177 18337100245949183526
11471102 22 18261114053878407728
11615757 297 18342733026848797789
12032990 46 18186800249443625726
12251169 10 18410296942897702467
12390115 104 17835806670599365232
12491281 212 17917426561895417862
12500047 106 16226590876584506127
13296908 3 17603862282382703348
13581323 91 17530963596488697558
13675066 3 17703791388225628250
13693222 15 18040156223315377433
13705890 14 11242261765567975192
14289901 80 17167864149249538620
14943859 89 15913330199498549071
15209294 21 17989486311901518072
15219456 202 18187640284611122189
15309172 13 18413102866285547831
15653759 3 17458341910009615429
15775835 57 17346601859199215065
16945 1 18339629063032907814
17844478 74 17968089798650817372
18175812 5 17822004294227538917
18186145 218 18131628989408136580
19026448 5 16415186889082042054
200 152 18271513278658265279
201361 129 17846223198150518490
20279233 1 17822006489335654479
20281407 28 17385725772681053015
20645477 70 18265877095300676775
20671657 53 13623536783328117167
20871999 31 8358251515477535649
221357 26 9583244899310410555
22854114 59 18409729577612217451
231179 274 13758355553040446842
23184049 59 18412261731463628422
23402539 116 16343405302923213221
23557571 272 16371275632783846998
23559900 14 17023736802432712010
26918003 58 18334579066577815219
2748010 2 17836067993309155934
4028521 119 12319468645261586587
5104073 3 18262507105515865816
9882013 296 18334581282242850131

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.9
1.57
1.12
2.39
0.09
0.04
-0.21
3.31
-0.45
0.1
0.94
-0.11
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
644.026

>  <PUBCHEM_SHAPE_VOLUME>
170.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
