19165
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.3253    0.3425   -1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -0.7406    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    0.3829   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -0.7825   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    0.4666    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    1.5900   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.0949   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.6318    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -1.9861    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -1.2117   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.1610   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -1.4610    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    0.9117    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -0.3994    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.7216   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.5121    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    2.5044   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920    2.5719    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -2.6568   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -2.5123    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -1.7623    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -2.0418   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    2.1838   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -2.4816    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    1.7383    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -0.5934    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19165

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.08
4 -0.15
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 8 rings
6 7 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>
00004ADD00000005

>  <PUBCHEM_MMFF94_ENERGY>
48.4786

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 18342455898500271178
11127187 94 13118003301323451377
11769659 78 18187081775806975995
12251169 10 18412545383809513972
12346177 29 17894622626716905909
12382932 28 18343021064509169497
12500047 106 18117271450329160093
12696612 119 18412545414180454700
13296908 3 17167855357504166508
13693222 15 18410575106253973041
13705890 14 12396304738287215154
13764800 53 16988291893200674065
14144814 61 18412825772233241292
14289901 80 18411140255236002952
15309172 13 16415763032921763093
15653759 3 18411137996162391216
15775835 57 17346310518656245048
16945 1 18266182716672897141
17804303 29 18195539086030184982
17834072 14 18335410301389035599
19050596 39 18411981373009674760
200 152 18271790355245547575
20281407 28 17603864460221259766
20281475 54 18114181891775538734
20361792 2 16370449938153325406
20442098 301 18410853256942197570
20528008 55 18341888576444345637
20559304 39 18338521940549269732
20645477 70 13695869207991178912
20653085 51 10231762197178048943
20671657 53 13551471432642400214
20871999 31 8142078746084798505
21065199 12 18343017770506611082
21501925 9 18335420213836015863
21650355 55 18410572894694189657
22169311 14 18270117903195827448
22445834 79 18188772734396079147
23402539 116 18341322307146154925
23559900 14 18341050726961288438
25 1 11743850178662090036
26918003 58 18261102011054055259
3086196 2 18411980286804928931
5374978 207 18342460361287770371
7097593 13 18265332807222554418
90316 7 18334865974303695725
9882013 296 17917713560295055667

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.06
1.83
0.96
0.95
0.18
0.06
1.61
-2.42
-0.88
-0.2
0.14
-0.04
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.924

>  <PUBCHEM_SHAPE_VOLUME>
156.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
