105513
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.6703   -0.8220    0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.1067   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    0.2207    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.2239    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    1.2169   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -1.2557   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.1168    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    1.4292    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.9790    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    0.2291   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    1.4318    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -0.9764    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    0.2320   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -1.1739   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -0.5881    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.1372    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    1.1847   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    1.1306   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    2.2057   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -2.0844   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -1.4313   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -1.3205   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    1.0525    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    2.3718    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -1.9226    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    2.3762   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -1.9458    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    0.6916   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933    0.8353    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -1.6651    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -1.1064   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -1.8104   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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  7  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  8  2  0  0  0  0
  4  9  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 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105513

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 0.14
2 0.06
23 0.06
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
4 -0.14
7 0.45
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 5 6 hydrophobe
6 4 8 9 10 11 12 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>
00019C2900000007

>  <PUBCHEM_MMFF94_ENERGY>
39.5382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 15626504973506013818
10498660 4 16371273442577509309
11401426 45 18411695487660642296
11471102 20 18409448111104271560
12032990 46 18411421696111385776
12119455 92 9151174225156951944
12186901 62 17894623726297177149
12346645 44 10881399842198697792
12500047 106 12463567370479746693
12715332 25 17988643025169777334
12932764 1 18335687356427680049
13288520 33 17561090163972054686
13690532 89 18413110541777052122
13705890 14 18343300371033719820
14115302 16 17704074040144638735
14350574 20 18409173224770838738
14911166 2 18334301972261972362
14993402 34 18344150289184896886
15375358 24 11167945753271972665
15775835 57 18409448111135809743
16945 1 18339345418591310320
17844478 74 18040155119677834289
18186145 218 18410002260801513680
19422 9 18059294387191010823
19433438 38 18113896018430297318
200 152 18273215291754436704
20281407 28 13973968713995603588
20528008 55 10447930568286650941
20645477 70 18340774754460585470
20671657 53 18272093777500164376
21119208 17 18343865515235433471
21267235 1 18342468040225422539
21293036 1 18333734619734951136
22094290 60 17603587413187117189
221490 88 18194125341673253890
22485316 2 13830129477542025204
23402539 116 16877937261142552831
23402655 69 18261668190938960317
23557571 272 17821730490299841253
25 1 18041556936351272411
2748010 2 18048047547370211024
296302 2 10447928369152541105
465052 167 17773599511129650575
81228 2 13829039895620642939
8809292 202 18334298711770300554

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
8.24
1.42
0.95
1.07
0.12
-0.11
-2.24
-1.22
0.31
-0.15
-0.42
0.06
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
574.129

>  <PUBCHEM_SHAPE_VOLUME>
165.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
