3036
  -OEChem-05052401153D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.2142   -2.4318   -1.8683 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -3.2973    0.6082 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -3.3014    0.3574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    2.3468   -0.4653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    2.2637   -0.2446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -0.9042    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.0970    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.0870    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -2.3700   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    0.7019   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    0.8397    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -0.1404    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.3387   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.4576   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    1.5761    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    0.6152    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.3976   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    1.4142   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    1.3550   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -1.0938    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.7494   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    1.0163    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -0.7471    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -1.0483   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    2.0740   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    2.3190    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    0.5736    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.2175   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3036

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
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 0.18
19 0.18
2 -0.29
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.29
4 -0.18
5 -0.18
6 0.29
7 -0.14
8 -0.14
9 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 10 12 14 16 18 rings
6 8 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00000BDC00000001

> <PUBCHEM_MMFF94_ENERGY>
59.0887

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339659909034665441
10498660 4 18409448076961369621
12173636 292 18265050426012915132
12403259 415 18337405875837739025
12500047 106 18269274724360229112
12532896 13 18410853300060610694
12730499 353 18338524032630736209
12788726 201 18050552238599883467
13134695 92 17832975053740968942
13140716 1 18189051997892114883
13294875 104 18129363965532624018
13583140 156 16660913495567797861
13681431 1 17622446043242712375
13955234 65 18119251662555175859
14123255 52 18409166618968927076
14142880 1 18263635337236151685
15309172 13 18409452492123972297
16945 1 18261396714540639131
17134986 127 18411416198368689020
17357779 13 17697305579793036423
1813 80 17125362325309543078
18186145 218 18131078120934059112
18219364 16 18341343270000474425
18222031 100 11674885484773337048
18785283 64 18189898608490816058
20600515 1 8718828712489850350
20645477 56 18267876158344005664
20645477 70 18127970806974820717
21524375 3 18342172263002315470
21756936 100 16734691873296941876
2255824 54 18052814746183619663
23227448 37 18120941860745572380
23402539 116 17907857662792355366
23419403 2 17411109128127249759
23557571 272 17982184610570770756
23559900 14 17460610116994107791
238 59 18198900319114865487
25 1 18060146426934797152
2748010 2 18129674122037277250
283562 15 18049715518899304282
3060560 45 18130782300618809133
350125 39 18409452496271707858
3729539 64 18051157825442804310
458136 41 18339090297792455867
474 4 18411980226533533529
495365 180 18193826060215632633
5845 1 17120838298933431935
633830 44 17845393067072196145
6442390 28 18409175423994742899
7364860 26 18121777231736509355
7808743 9 18262238949190989556
81228 2 17836356425579335730
8272917 22 18055353544433658197
84936 182 18198339546525623809

> <PUBCHEM_SHAPE_MULTIPOLES>
400.36
7.7
3.64
1.34
0.19
3.33
0.21
-9.35
0.51
-0.09
0.2
-0.11
0.23
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.142

> <PUBCHEM_SHAPE_VOLUME>
225.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$