6456
  -OEChem-04162418543D

 35 37  0     0  0  0  0  0  0999 V2000
    0.0169   -0.0108    2.4785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -0.0108    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -0.2099    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    1.3851    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.1777    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    0.4215   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    2.4870    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -1.8676   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -1.0278    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    1.3652   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -1.3918    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.2353   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    3.7214    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -2.8992   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -1.2142    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    2.5996   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4234    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.5825   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    3.7776   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -3.1771   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    1.0449   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    2.4592    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -1.6651   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -1.5792    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.4956   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -0.7982    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    0.7216   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    4.6389    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -3.4829   -2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -1.8599    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    2.6451   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -2.6300    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781   -0.7309   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    4.7388   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -3.9770   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6456

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
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 -0.15
19 -0.15
2 0.72
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 3 6 9 12 15 18 rings
6 4 7 10 13 16 19 rings
6 5 8 11 14 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000193800000001

> <PUBCHEM_MMFF94_ENERGY>
90.1638

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192995043640557893
11101153 10 18265343803299382998
11322862 65 17402627735895408844
11578080 2 17415820428025028632
116883 192 18053097316012773245
11833330 49 17904481805237711808
12532896 13 17546447142458685692
12553582 1 18195264225308637967
12592029 89 18192436491786317490
12617007 42 18194385724524347397
12730499 353 18192719075703503179
12788726 201 17688306789767171426
13004483 165 18050273774400658467
13134695 92 18264187184609500311
13140716 1 17979073009068164785
13149001 5 17970887991651417989
13681431 1 18411135809833996897
13911987 19 18119559702141898686
13955234 65 18339080518605694675
14004458 79 17834686989044778150
14022347 108 17975414607960937603
14817 1 15611816906733944571
14955137 171 18339636867046435682
15309172 13 17833277793448759217
15490181 7 17761768872433758416
15502722 9 18337392754971112727
16945 1 18261953062870707793
17134986 127 17977659037299740389
17357779 13 17840281355677977199
17539 30 17763454020058723703
1813 80 18057339292007959303
19591789 44 17762341709460112278
20600515 1 17682361837759686345
20711985 344 17689147911941630723
20905425 154 18041827480662991309
21041028 32 18266750082280206841
21285901 2 17481689872174903069
21452121 199 18339349778088688723
21524375 3 17830453143349297880
23114952 82 18260828215637067317
23419403 2 17752451375230736708
23557571 272 17977933601932508398
238 59 18122039139269273575
25 1 17909846649056385677
25222932 49 16548119077985273019
2748010 2 18196069076298776112
298252 57 17830732423582143184
3060560 45 18122621923107718133
3729539 64 18121247478239583860
458136 41 18121514710851168739
46194498 28 18120341394901005327
5262128 65 18337387150133795315
5845 1 15451145375672742849
6442390 28 17545610405873402587
6669772 16 18053395580644495940
7364860 26 18337387240095837597
81228 2 17834956373630469633
84936 31 18200297931157972538
9925002 15 17906470834873967348

> <PUBCHEM_SHAPE_MULTIPOLES>
413.46
4.88
4.56
1.51
5.32
2.94
-0.55
-2.75
1.03
-5.05
0.96
0.1
-0.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.634

> <PUBCHEM_SHAPE_VOLUME>
218.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$