164355
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.9575   -0.0860   -0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    0.0509    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -0.0238   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.0227   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -1.1574    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.3364    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -1.2284   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.1840   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.0209   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.2276   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    1.1849   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -0.0259   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -0.0198   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    0.0564    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.8128   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -0.9189   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -1.0971    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.1032    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -1.2164    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    2.2265    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    1.3804    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    1.4101    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -2.1746   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    2.1282   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -2.1737   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805    2.1319   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -0.9218   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    0.8239   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    0.9705    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    0.0549    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.7982    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
164355

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
11 -0.15
12 0.36
13 0.14
2 0.2
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 5 6 hydrophobe
6 4 7 8 9 10 11 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>
0002820300000005

>  <PUBCHEM_MMFF94_ENERGY>
32.7394

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17385716989562759572
11031198 65 11383838164205227892
11132069 177 18341895211952624686
11401426 45 18343016692770486973
11769659 78 15791723105924026538
12251169 10 18407760352350252134
124424 183 17458063767869465101
12815109 37 17530962488318426960
13288520 33 14779541254278034866
13760787 19 16878234146799616126
14115302 16 13190350066713684381
14252887 29 18411143498216132766
14350558 41 15357977828966100386
14943859 89 15410892972392350534
15207287 21 17749391455434223563
15375358 24 18260831488159527399
15375462 478 18202003222353648725
15775835 57 17203611475507585955
16945 1 18338536186633634398
17802600 8 17989485225338277617
18175812 5 17822015357947281215
18522853 276 18202002122762932009
192875 21 18411983576449678081
200 152 18344143705137195367
20201158 50 18187653496083693723
20279233 1 17822017496994124487
20281407 28 16950287312488612172
20528008 55 18260833717405686095
20645477 70 16515681130974712906
21293036 1 10087921887125148942
21501925 9 18408041801504392028
21618674 57 16950279585774303713
22485316 2 16732985353349936184
22713019 99 11819272218489151920
22854114 59 18272650147352288816
23402539 116 17967805055720731909
23557571 272 15913337874615793249
23559900 14 14634877474530280228
26918003 58 18335704962031434803
2748010 2 18049997801872445542
351380 180 17918270956760870112
42 15 16298383552312132458
474 4 16987987431854362056
4990 188 10809343321691616912
57005193 9 18334009493204853883
57426455 114 17822291309780619955
57812782 119 18335425668576279029
69090 78 18259985998605201991

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
8.26
1.26
1.16
0.25
0.03
-0.34
-0.01
-2.01
-0.06
-0.07
-0.18
0.02
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
575.44

>  <PUBCHEM_SHAPE_VOLUME>
165

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
